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PUBCHEM-ZINC02016165

 MMsINC code: MMs02852278
Type: Neutral
Formula: C12H13NO2
SMILES:   Oc1c2c(cc(N(C)C)cc2)ccc1O
InChI:   InChI=1/C12H13NO2/c1-13(2)9-4-5-10-8(7-9)3-6-11(14)12(10)15/h3-7,14-15H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.46627  SlogP: 2.317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186263  Sterimol/B1: 2.35671  Sterimol/B2: 2.42128  Sterimol/B3: 3.13509
  Sterimol/B4: 5.34154  Sterimol/L: 12.9271 
 
 Surface and Volume Properties
  Accessible surface: 411.642  Positive charged surface: 286.414  Negative charged surface: 114.157  Volume: 202.125
  Hydrophobic surface: 318.973  Hydrophilic surface: 92.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.