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NIH-ZINC04411596

 MMsINC code: MMs02535731
Type: Neutral
Formula: C26H28N2O8
SMILES:   O1c2cc(N3C(=O)C4C(C(NC4c4cc(OC)c(OC)cc4)(CCC)C(OC)=O)C3=O)cc
c2OC1
InChI:   InChI=1/C26H28N2O8/c1-5-10-26(25(31)34-4)21-20(22(27-26)14-6-8-16(32-2)18(11-14)33-3)23(29)28(24(21)30)15-7-9-17-19(12-15)36-13-35-17/h6-9,11-12,20-22,27H,5,10,13H2,1-4H3/t20-,21+,22-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.516 g/mol  logS: -4.722  SlogP: 2.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230254  Sterimol/B1: 2.3729  Sterimol/B2: 2.62471  Sterimol/B3: 7.0931
  Sterimol/B4: 11.3558  Sterimol/L: 16.9865 
 
 Surface and Volume Properties
  Accessible surface: 729.179  Positive charged surface: 533.214  Negative charged surface: 195.965  Volume: 447.125
  Hydrophobic surface: 565.831  Hydrophilic surface: 163.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.