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ALFAAESAR-ZINC03880887

 MMsINC code: MMs00024411
Type: Neutral
Formula: C10H9NO3
SMILES:   O=C1CCCc2c1cc([N+](=O)[O-])cc2
InChI:   InChI=1/C10H9NO3/c12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10/h4-6H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -3.06103  SlogP: 2.11377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449477  Sterimol/B1: 2.842  Sterimol/B2: 2.9971  Sterimol/B3: 3.0146
  Sterimol/B4: 5.71139  Sterimol/L: 11.6575 
 
 Surface and Volume Properties
  Accessible surface: 364.471  Positive charged surface: 180.421  Negative charged surface: 184.05  Volume: 169.5
  Hydrophobic surface: 242.491  Hydrophilic surface: 121.98
 
 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.