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ENAMINE-ZINC03389655

 MMsINC code: MMs01412921
Type: Neutral
Formula: C14H19NO2
SMILES:   O(C)c1ccc(cc1CN1CCCC1)C(=O)C
InChI:   InChI=1/C14H19NO2/c1-11(16)12-5-6-14(17-2)13(9-12)10-15-7-3-4-8-15/h5-6,9H,3-4,7-8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.311 g/mol  logS: -2.17136  SlogP: 2.76  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855154  Sterimol/B1: 3.15191  Sterimol/B2: 3.46254  Sterimol/B3: 3.98852
  Sterimol/B4: 6.40725  Sterimol/L: 13.9229 
 
 Surface and Volume Properties
  Accessible surface: 467.89  Positive charged surface: 346.024  Negative charged surface: 121.867  Volume: 243.5
  Hydrophobic surface: 417.08  Hydrophilic surface: 50.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01412922
ENAMINE-ZINC03389655