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ENAMINE-ZINC03888869

 MMsINC code: MMs01529910
Type: Neutral
Formula: C11H15NO2
SMILES:   OC(=O)CCc1ccc(N(C)C)cc1
InChI:   InChI=1/C11H15NO2/c1-12(2)10-6-3-9(4-7-10)5-8-11(13)14/h3-4,6-7H,5,8H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -1.22508  SlogP: 1.76977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498824  Sterimol/B1: 2.35468  Sterimol/B2: 2.83119  Sterimol/B3: 3.12088
  Sterimol/B4: 4.89157  Sterimol/L: 14.159 
 
 Surface and Volume Properties
  Accessible surface: 421.618  Positive charged surface: 304.897  Negative charged surface: 116.721  Volume: 200.25
  Hydrophobic surface: 322.327  Hydrophilic surface: 99.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01529911
ENAMINE-ZINC03888869