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PUBCHEM-ZINC05962684

 MMsINC code: MMs03462950
Type: Neutral
Formula: C14H23NO2
SMILES:   O(C)c1ccc(cc1)CC(O)CNCC(C)C
InChI:   InChI=1/C14H23NO2/c1-11(2)9-15-10-13(16)8-12-4-6-14(17-3)7-5-12/h4-7,11,13,15-16H,8-10H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.343 g/mol  logS: -1.76544  SlogP: 1.84417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044476  Sterimol/B1: 2.00771  Sterimol/B2: 2.64843  Sterimol/B3: 3.93172
  Sterimol/B4: 5.84956  Sterimol/L: 17.6302 
 
 Surface and Volume Properties
  Accessible surface: 521.939  Positive charged surface: 387.796  Negative charged surface: 134.143  Volume: 259.25
  Hydrophobic surface: 427.235  Hydrophilic surface: 94.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03462951
PUBCHEM-ZINC05962684