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PUBCHEM-ZINC02033763

 MMsINC code: MMs02860183
Type: Neutral
Formula: C14H23NO
SMILES:   O(C(CN(CC)CC)c1ccccc1)CC
InChI:   InChI=1/C14H23NO/c1-4-15(5-2)12-14(16-6-3)13-10-8-7-9-11-13/h7-11,14H,4-6,12H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -2.3806  SlogP: 3.2015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282929  Sterimol/B1: 2.4301  Sterimol/B2: 2.94113  Sterimol/B3: 6.22917
  Sterimol/B4: 6.53987  Sterimol/L: 12.8912 
 
 Surface and Volume Properties
  Accessible surface: 486.973  Positive charged surface: 335.905  Negative charged surface: 151.068  Volume: 253.125
  Hydrophobic surface: 419.557  Hydrophilic surface: 67.416
 
 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


MMs02860184
PUBCHEM-ZINC02033763