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ACROSORGANICS-ZINC04887441

 MMsINC code: MMs00018623
Type: Neutral
Formula: C9H9NO2
SMILES:   O=[N+]([O-])c1cc2CCCc2cc1
InChI:   InChI=1/C9H9NO2/c11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.176 g/mol  logS: -3.53613  SlogP: 2.08344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465973  Sterimol/B1: 2.644  Sterimol/B2: 2.83035  Sterimol/B3: 2.99612
  Sterimol/B4: 4.90292  Sterimol/L: 11.279 
 
 Surface and Volume Properties
  Accessible surface: 344.57  Positive charged surface: 182.239  Negative charged surface: 162.331  Volume: 152.875
  Hydrophobic surface: 261.701  Hydrophilic surface: 82.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.