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CHEMBRIDGE-ZINC04915380

 MMsINC code: MMs00811313
Type: Neutral
Formula: C12H19NO2
SMILES:   O(CCN(C)C)c1cc(OCC)ccc1
InChI:   InChI=1/C12H19NO2/c1-4-14-11-6-5-7-12(10-11)15-9-8-13(2)3/h5-7,10H,4,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.71074  SlogP: 2.0257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478526  Sterimol/B1: 2.37826  Sterimol/B2: 3.4359  Sterimol/B3: 3.55458
  Sterimol/B4: 6.2072  Sterimol/L: 15.5216 
 
 Surface and Volume Properties
  Accessible surface: 476.042  Positive charged surface: 377.589  Negative charged surface: 98.4529  Volume: 226.125
  Hydrophobic surface: 439.738  Hydrophilic surface: 36.304
 
 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


MMs00811314
CHEMBRIDGE-ZINC04915380