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ASINEX-ZINC00243130

 MMsINC code: MMs00097764
Type: Neutral
Formula: C16H11NO4
SMILES:   O=C1c2c(cccc2)C(=O)C1Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H11NO4/c18-15-12-3-1-2-4-13(12)16(19)14(15)9-10-5-7-11(8-6-10)17(20)21/h1-8,14H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.267 g/mol  logS: -4.51962  SlogP: 2.83267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03413  Sterimol/B1: 2.79609  Sterimol/B2: 3.17247  Sterimol/B3: 3.83836
  Sterimol/B4: 4.99683  Sterimol/L: 15.8488 
 
 Surface and Volume Properties
  Accessible surface: 485.094  Positive charged surface: 221.752  Negative charged surface: 263.342  Volume: 249.375
  Hydrophobic surface: 337.77  Hydrophilic surface: 147.324
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00097765
ASINEX-ZINC00243130