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CHEMBRIDGE-ZINC00990729

 MMsINC code: MMs00650204
Type: Neutral
Formula: C25H22N2O7
SMILES:   O(CC(=O)Nc1ccccc1C(OCC(=O)c1ccc([N+](=O)[O-])cc1)=O)c1cc(C)c
(cc1)C
InChI:   InChI=1/C25H22N2O7/c1-16-7-12-20(13-17(16)2)33-15-24(29)26-22-6-4-3-5-21(22)25(30)34-14-23(28)18-8-10-19(11-9-18)27(31)32/h3-13H,14-15H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.458 g/mol  logS: -7.65074  SlogP: 4.26884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102981  Sterimol/B1: 2.48037  Sterimol/B2: 3.67316  Sterimol/B3: 3.82083
  Sterimol/B4: 11.2991  Sterimol/L: 22.6892 
 
 Surface and Volume Properties
  Accessible surface: 782.285  Positive charged surface: 411.619  Negative charged surface: 370.666  Volume: 420.125
  Hydrophobic surface: 592.585  Hydrophilic surface: 189.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.