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NCID-ZINC05208366

 MMsINC code: MMs02449003
Type: Neutral
Formula: C28H24N2O8
SMILES:   O(C)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)c2c(CC(O)(CC2O)/C(=N/NC(=O)
c2ccccc2)/C)c1O
InChI:   InChI=1/C28H24N2O8/c1-13(29-30-27(36)14-7-4-3-5-8-14)28(37)11-16-19(17(31)12-28)25(34)22-21(24(16)33)23(32)15-9-6-10-18(38-2)20(15)26(22)35/h3-10,17,31,33-34,37H,11-12H2,1-2H3,(H,30,36)/b29-13-/t17-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.506 g/mol  logS: -5.65147  SlogP: 2.49387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488377  Sterimol/B1: 2.07356  Sterimol/B2: 3.81956  Sterimol/B3: 4.1388
  Sterimol/B4: 10.3365  Sterimol/L: 20.1985 
 
 Surface and Volume Properties
  Accessible surface: 753.013  Positive charged surface: 474.542  Negative charged surface: 278.471  Volume: 451.875
  Hydrophobic surface: 514.254  Hydrophilic surface: 238.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.