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CHEMBRIDGE-ZINC02844455

 MMsINC code: MMs00725229
Type: Neutral
Formula: C12H17NO2
SMILES:   O(CCNC)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C12H17NO2/c1-3-12(14)10-4-6-11(7-5-10)15-9-8-13-2/h4-7,13H,3,8-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -1.71624  SlogP: 1.8775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238707  Sterimol/B1: 2.70612  Sterimol/B2: 2.78975  Sterimol/B3: 3.12759
  Sterimol/B4: 4.54274  Sterimol/L: 15.974 
 
 Surface and Volume Properties
  Accessible surface: 463.351  Positive charged surface: 344.243  Negative charged surface: 119.108  Volume: 219.75
  Hydrophobic surface: 384.986  Hydrophilic surface: 78.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00725230
CHEMBRIDGE-ZINC02844455