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CHEMBRIDGE-ZINC02900680

 MMsINC code: MMs00738900
Type: Neutral
Formula: C12H17NO2
SMILES:   O(C(=O)c1ccccc1)CCCN(C)C
InChI:   InChI=1/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -1.86627  SlogP: 1.7951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253268  Sterimol/B1: 2.32944  Sterimol/B2: 3.58042  Sterimol/B3: 3.64835
  Sterimol/B4: 4.44563  Sterimol/L: 15.8129 
 
 Surface and Volume Properties
  Accessible surface: 465.073  Positive charged surface: 345.565  Negative charged surface: 119.508  Volume: 221.625
  Hydrophobic surface: 424.531  Hydrophilic surface: 40.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00738901
CHEMBRIDGE-ZINC02900680