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ACROSORGANICS-ZINC03897165

 MMsINC code: MMs00016363
Type: Neutral
Formula: C12H15NO
SMILES:   Oc1c2CCCN3CCCc(c23)cc1
InChI:   InChI=1/C12H15NO/c14-11-6-5-9-3-1-7-13-8-2-4-10(11)12(9)13/h5-6,14H,1-4,7-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.258 g/mol  logS: -1.72162  SlogP: 2.09094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102063  Sterimol/B1: 2.71926  Sterimol/B2: 2.94796  Sterimol/B3: 2.96222
  Sterimol/B4: 7.12624  Sterimol/L: 10.2545 
 
 Surface and Volume Properties
  Accessible surface: 384.217  Positive charged surface: 296.607  Negative charged surface: 87.6103  Volume: 193.625
  Hydrophobic surface: 325.447  Hydrophilic surface: 58.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.