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CHEMSTAR-ZINC04062977

 MMsINC code: MMs01092254
Type: Neutral
Formula: C27H21NO6
SMILES:   O1c2c(cccc2)C(O)=C(C(C=2C(Oc3c(cccc3)C=2O)=O)c2ccc(N(C)C)cc2
)C1=O
InChI:   InChI=1/C27H21NO6/c1-28(2)16-13-11-15(12-14-16)21(22-24(29)17-7-3-5-9-19(17)33-26(22)31)23-25(30)18-8-4-6-10-20(18)34-27(23)32/h3-14,21,29-30H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.466 g/mol  logS: -6.95014  SlogP: 4.6128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156514  Sterimol/B1: 4.30787  Sterimol/B2: 4.52185  Sterimol/B3: 5.5854
  Sterimol/B4: 8.86786  Sterimol/L: 16.247 
 
 Surface and Volume Properties
  Accessible surface: 675.573  Positive charged surface: 432.38  Negative charged surface: 243.193  Volume: 412.375
  Hydrophobic surface: 555.873  Hydrophilic surface: 119.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.