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PUBCHEM-ZINC02030726

 MMsINC code: MMs02858872
Type: Neutral
Formula: C12H13NO
SMILES:   O=C1N2C(CC1)CCc1c2cccc1
InChI:   InChI=1/C12H13NO/c14-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)12/h1-4,10H,5-8H2/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.242 g/mol  logS: -2.09915  SlogP: 2.12817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632365  Sterimol/B1: 2.81952  Sterimol/B2: 3.04725  Sterimol/B3: 4.23739
  Sterimol/B4: 4.58636  Sterimol/L: 11.2198 
 
 Surface and Volume Properties
  Accessible surface: 376.292  Positive charged surface: 245.423  Negative charged surface: 130.869  Volume: 189.5
  Hydrophobic surface: 339.695  Hydrophilic surface: 36.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.