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ENAMINE-ZINC02617491

 MMsINC code: MMs01253297
Type: Neutral
Formula: C11H17NO2
SMILES:   OC(CN(CCO)C)c1ccccc1
InChI:   InChI=1/C11H17NO2/c1-12(7-8-13)9-11(14)10-5-3-2-4-6-10/h2-6,11,13-14H,7-9H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -0.85125  SlogP: 0.7396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891728  Sterimol/B1: 2.44554  Sterimol/B2: 2.46973  Sterimol/B3: 4.68807
  Sterimol/B4: 5.10617  Sterimol/L: 13.9034 
 
 Surface and Volume Properties
  Accessible surface: 423.468  Positive charged surface: 311.015  Negative charged surface: 112.453  Volume: 206.5
  Hydrophobic surface: 345.069  Hydrophilic surface: 78.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01253298
ENAMINE-ZINC02617491