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ENAMINE-ZINC03312223

 MMsINC code: MMs01364673
Type: Neutral
Formula: C14H23NO
SMILES:   OC(CN(CCC)CCC)c1ccccc1
InChI:   InChI=1/C14H23NO/c1-3-10-15(11-4-2)12-14(16)13-8-6-5-7-9-13/h5-9,14,16H,3-4,10-12H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -2.11175  SlogP: 2.9375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885527  Sterimol/B1: 2.46866  Sterimol/B2: 2.57619  Sterimol/B3: 4.34065
  Sterimol/B4: 8.60402  Sterimol/L: 13.56 
 
 Surface and Volume Properties
  Accessible surface: 497.371  Positive charged surface: 338.237  Negative charged surface: 159.135  Volume: 250.75
  Hydrophobic surface: 416.79  Hydrophilic surface: 80.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01364674
ENAMINE-ZINC03312223