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CHEMBRIDGE-ZINC02489722

 MMsINC code: MMs00710665
Type: Neutral
Formula: C12H19NO
SMILES:   Oc1cc(ccc1)CN(CCCC)C
InChI:   InChI=1/C12H19NO/c1-3-4-8-13(2)10-11-6-5-7-12(14)9-11/h5-7,9,14H,3-4,8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -1.93858  SlogP: 2.8905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742124  Sterimol/B1: 2.14121  Sterimol/B2: 3.77512  Sterimol/B3: 4.02524
  Sterimol/B4: 4.17506  Sterimol/L: 14.5922 
 
 Surface and Volume Properties
  Accessible surface: 450.118  Positive charged surface: 330.981  Negative charged surface: 119.136  Volume: 215.5
  Hydrophobic surface: 368.236  Hydrophilic surface: 81.882
 
 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


MMs00710666
CHEMBRIDGE-ZINC02489722