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CHEMSTAR-ZINC04179362

 MMsINC code: MMs01110325
Type: Neutral
Formula: C31H25N3O7
SMILES:   O(C(=O)c1cc(NC(=O)c2cc(cc(NC(=O)c3ccccc3)c2)C(=O)Nc2cc(ccc2)
C(OC)=O)ccc1)C
InChI:   InChI=1/C31H25N3O7/c1-40-30(38)20-10-6-12-24(15-20)32-28(36)22-14-23(18-26(17-22)34-27(35)19-8-4-3-5-9-19)29(37)33-25-13-7-11-21(16-25)31(39)41-2/h3-18H,1-2H3,(H,32,36)(H,33,37)(H,34,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.555 g/mol  logS: -8.05831  SlogP: 5.0167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376058  Sterimol/B1: 2.07197  Sterimol/B2: 2.54043  Sterimol/B3: 4.77949
  Sterimol/B4: 17.6414  Sterimol/L: 20.2735 
 
 Surface and Volume Properties
  Accessible surface: 903.641  Positive charged surface: 548.514  Negative charged surface: 355.127  Volume: 508.375
  Hydrophobic surface: 713.122  Hydrophilic surface: 190.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.