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NCID-ZINC01712638

 MMsINC code: MMs02339361
Type: Neutral
Formula: C9H11NO2
SMILES:   O=[N+]([O-])c1cc(C)c(cc1C)C
InChI:   InChI=1/C9H11NO2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -3.28342  SlogP: 2.52006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455097  Sterimol/B1: 2.43542  Sterimol/B2: 2.4896  Sterimol/B3: 2.51411
  Sterimol/B4: 6.01301  Sterimol/L: 9.96596 
 
 Surface and Volume Properties
  Accessible surface: 351.604  Positive charged surface: 177.83  Negative charged surface: 173.774  Volume: 162
  Hydrophobic surface: 279.415  Hydrophilic surface: 72.189
 
 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.