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PUBCHEM-ZINC00001767

 MMsINC code: MMs02625469
Type: Neutral
Formula: C12H13NO
SMILES:   O(N)Cc1c2c(ccc1C)cccc2
InChI:   InChI=1/C12H13NO/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-14-13/h2-7H,8,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.242 g/mol  logS: -3.9388  SlogP: 2.80492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539261  Sterimol/B1: 2.39027  Sterimol/B2: 2.98813  Sterimol/B3: 3.02482
  Sterimol/B4: 6.5191  Sterimol/L: 11.2602 
 
 Surface and Volume Properties
  Accessible surface: 394.898  Positive charged surface: 231.701  Negative charged surface: 152.407  Volume: 192.125
  Hydrophobic surface: 314.252  Hydrophilic surface: 80.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.