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CHEMBRIDGE-ZINC02932893

 MMsINC code: MMs00742349
Type: Neutral
Formula: C12H19NO2
SMILES:   O(CCNCCOC)c1ccccc1C
InChI:   InChI=1/C12H19NO2/c1-11-5-3-4-6-12(11)15-10-8-13-7-9-14-2/h3-6,13H,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.50531  SlogP: 1.60982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117549  Sterimol/B1: 2.17808  Sterimol/B2: 2.30826  Sterimol/B3: 5.4384
  Sterimol/B4: 6.20687  Sterimol/L: 14.8016 
 
 Surface and Volume Properties
  Accessible surface: 484.655  Positive charged surface: 379.079  Negative charged surface: 105.576  Volume: 226.125
  Hydrophobic surface: 466.172  Hydrophilic surface: 18.483
 
 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


MMs00742350
CHEMBRIDGE-ZINC02932893