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PUBCHEM-ZINC02006222

 MMsINC code: MMs02846357
Type: Neutral
Formula: C14H21NO
SMILES:   OC(CNC)c1cc2CCCCCc2cc1
InChI:   InChI=1/C14H21NO/c1-15-10-14(16)13-8-7-11-5-3-2-4-6-12(11)9-13/h7-9,14-16H,2-6,10H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -3.3143  SlogP: 2.30374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715074  Sterimol/B1: 2.52974  Sterimol/B2: 3.43573  Sterimol/B3: 4.44235
  Sterimol/B4: 4.96445  Sterimol/L: 14.7997 
 
 Surface and Volume Properties
  Accessible surface: 461.935  Positive charged surface: 352.495  Negative charged surface: 109.44  Volume: 239
  Hydrophobic surface: 400.847  Hydrophilic surface: 61.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02846358
PUBCHEM-ZINC02006222