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PUBCHEM-ZINC03130537

 MMsINC code: MMs02998529
Type: Neutral
Formula: C9H12NO2+
SMILES:   OC(=O)C[n+]1c(cccc1C)C
InChI:   InChI=1/C9H11NO2/c1-7-4-3-5-8(2)10(7)6-9(11)12/h3-5H,6H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.2 g/mol  logS: -0.61898  SlogP: 0.94194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154229  Sterimol/B1: 2.35619  Sterimol/B2: 2.46475  Sterimol/B3: 3.76379
  Sterimol/B4: 7.04024  Sterimol/L: 10.553 
 
 Surface and Volume Properties
  Accessible surface: 352.08  Positive charged surface: 217.097  Negative charged surface: 134.984  Volume: 166.625
  Hydrophobic surface: 251.336  Hydrophilic surface: 100.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs02998530
PUBCHEM-ZINC03130537