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PUBCHEM-ZINC05019070

 MMsINC code: MMs03189965
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4832 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: 0.227159  Sterimol/B1: 2.36649  Sterimol/B2: 2.78996  Sterimol/B3: 4.45812
  Sterimol/B4: 6.89672  Sterimol/L: 11.4659 
 
 Surface and Volume Properties
  Accessible surface: 418.474  Positive charged surface: 284.718  Negative charged surface: 133.757  Volume: 222.25
  Hydrophobic surface: 365.222  Hydrophilic surface: 53.252
 
 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


MMs03189966
PUBCHEM-ZINC05019070