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CHEMDIV-ZINC00168994

 MMsINC code: MMs00835240
Type: Neutral
Formula: C14H19NO
SMILES:   O1CCc2c(cccc2)C1CNCC(C)=C
InChI:   InChI=1/C14H19NO/c1-11(2)9-15-10-14-13-6-4-3-5-12(13)7-8-16-14/h3-6,14-15H,1,7-10H2,2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -1.96507  SlogP: 2.56157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588548  Sterimol/B1: 2.32827  Sterimol/B2: 3.92046  Sterimol/B3: 4.01652
  Sterimol/B4: 5.77384  Sterimol/L: 14.17 
 
 Surface and Volume Properties
  Accessible surface: 476.616  Positive charged surface: 330.982  Negative charged surface: 145.634  Volume: 236.625
  Hydrophobic surface: 415.383  Hydrophilic surface: 61.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00835241
CHEMDIV-ZINC00168994