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PUBCHEM-ZINC00369575

 MMsINC code: MMs02665181
Type: Neutral
Formula: C8H11NO
SMILES:   [O-]c1c(cc([nH+]c1C)C)C
InChI:   InChI=1/C8H11NO/c1-5-4-6(2)9-7(3)8(5)10/h4,10H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -0.7881  SlogP: 1.56976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607716  Sterimol/B1: 2.5129  Sterimol/B2: 2.51565  Sterimol/B3: 3.99296
  Sterimol/B4: 5.30824  Sterimol/L: 9.12478 
 
 Surface and Volume Properties
  Accessible surface: 333.087  Positive charged surface: 208.46  Negative charged surface: 124.627  Volume: 146.125
  Hydrophobic surface: 278.344  Hydrophilic surface: 54.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  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: no related molecules available.