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PUBCHEM-ZINC02923826

 MMsINC code: MMs02960362
Type: Neutral
Formula: C30H24N2O8
SMILES:   O(C(=O)c1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C(CC)(C)c1ccc(OC(=O)
c2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C30H24N2O8/c1-3-30(2,22-10-14-26(15-11-22)39-28(33)20-6-4-8-24(18-20)31(35)36)23-12-16-27(17-13-23)40-29(34)21-7-5-9-25(19-21)32(37)38/h4-19H,3H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.528 g/mol  logS: -10.8555  SlogP: 6.6574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349583  Sterimol/B1: 2.14331  Sterimol/B2: 2.43874  Sterimol/B3: 4.80706
  Sterimol/B4: 11.7341  Sterimol/L: 24.0057 
 
 Surface and Volume Properties
  Accessible surface: 839.344  Positive charged surface: 392.397  Negative charged surface: 446.947  Volume: 485.625
  Hydrophobic surface: 585.153  Hydrophilic surface: 254.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.