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PUBCHEM-ZINC05019073

 MMsINC code: MMs03189967
Type: Neutral
Formula: C13H19NO
SMILES:   OC(C(N1CCCC1)C)c1ccccc1
InChI:   InChI=1/C13H19NO/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3/t11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -1.93338  SlogP: 2.2998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947316  Sterimol/B1: 1.99035  Sterimol/B2: 2.89997  Sterimol/B3: 4.22261
  Sterimol/B4: 5.73134  Sterimol/L: 13.1867 
 
 Surface and Volume Properties
  Accessible surface: 424.805  Positive charged surface: 289.681  Negative charged surface: 135.124  Volume: 223
  Hydrophobic surface: 372.195  Hydrophilic surface: 52.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03189968
PUBCHEM-ZINC05019073