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ASINEX-ZINC04838494

 MMsINC code: MMs00376712
Type: Neutral
Formula: C9H7NO3
SMILES:   O(CC#C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H7NO3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h1,3-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.159 g/mol  logS: -3.14414  SlogP: 1.60681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00904928  Sterimol/B1: 2.37427  Sterimol/B2: 2.37583  Sterimol/B3: 3.69583
  Sterimol/B4: 3.89873  Sterimol/L: 13.9831 
 
 Surface and Volume Properties
  Accessible surface: 379.62  Positive charged surface: 142.831  Negative charged surface: 236.789  Volume: 161.375
  Hydrophobic surface: 259.321  Hydrophilic surface: 120.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.