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CHEMBLOCK-ZINC00975844

 MMsINC code: MMs00510017
Type: Neutral
Formula: C20H12N2O6
SMILES:   O(c1cc([N+](=O)[O-])ccc1)c1cc2c(cc1)C(=O)N(c1ccccc1O)C2=O
InChI:   InChI=1/C20H12N2O6/c23-18-7-2-1-6-17(18)21-19(24)15-9-8-14(11-16(15)20(21)25)28-13-5-3-4-12(10-13)22(26)27/h1-11,23H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.324 g/mol  logS: -5.96958  SlogP: 3.8933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525766  Sterimol/B1: 2.7809  Sterimol/B2: 3.42721  Sterimol/B3: 4.86127
  Sterimol/B4: 4.88566  Sterimol/L: 19.6907 
 
 Surface and Volume Properties
  Accessible surface: 600.73  Positive charged surface: 274.399  Negative charged surface: 326.331  Volume: 318.625
  Hydrophobic surface: 408.94  Hydrophilic surface: 191.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.