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PUBCHEM-ZINC05552430

 MMsINC code: MMs03305047
Type: Neutral
Formula: C12H19NO
SMILES:   OCC(NCCCC)c1ccccc1
InChI:   InChI=1/C12H19NO/c1-2-3-9-13-12(10-14)11-7-5-4-6-8-11/h4-8,12-14H,2-3,9-10H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -1.96704  SlogP: 2.2052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115368  Sterimol/B1: 2.55979  Sterimol/B2: 3.33022  Sterimol/B3: 3.83099
  Sterimol/B4: 5.1368  Sterimol/L: 14.468 
 
 Surface and Volume Properties
  Accessible surface: 449.747  Positive charged surface: 326.424  Negative charged surface: 123.323  Volume: 216
  Hydrophobic surface: 378.011  Hydrophilic surface: 71.736
 
 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


MMs03305048
PUBCHEM-ZINC05552430