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CHEMDIV-ZINC00207123

 MMsINC code: MMs00839780
Type: Neutral
Formula: C14H21NO
SMILES:   O1CCc2c(cccc2)C1CN(CC)CC
InChI:   InChI=1/C14H21NO/c1-3-15(4-2)11-14-13-8-6-5-7-12(13)9-10-16-14/h5-8,14H,3-4,9-11H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.23726  SlogP: 2.73767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118029  Sterimol/B1: 2.69011  Sterimol/B2: 4.06394  Sterimol/B3: 4.6203
  Sterimol/B4: 5.81017  Sterimol/L: 12.9765 
 
 Surface and Volume Properties
  Accessible surface: 457.132  Positive charged surface: 326.683  Negative charged surface: 130.449  Volume: 240.875
  Hydrophobic surface: 408.424  Hydrophilic surface: 48.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00839781
CHEMDIV-ZINC00207123