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ASINEX-ZINC06681874

 MMsINC code: MMs00445346
Type: Neutral
Formula: C11H17NO2
SMILES:   O(CCCNC)c1ccc(OC)cc1
InChI:   InChI=1/C11H17NO2/c1-12-8-3-9-14-11-6-4-10(13-2)5-7-11/h4-7,12H,3,8-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -1.45435  SlogP: 1.6835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017555  Sterimol/B1: 2.38381  Sterimol/B2: 2.47928  Sterimol/B3: 2.51935
  Sterimol/B4: 5.37638  Sterimol/L: 16.4215 
 
 Surface and Volume Properties
  Accessible surface: 454.307  Positive charged surface: 363.218  Negative charged surface: 91.0895  Volume: 209.75
  Hydrophobic surface: 412.717  Hydrophilic surface: 41.59
 
 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


MMs00445347
ASINEX-ZINC06681874