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CHEMBLOCK-ZINC04126789

 MMsINC code: MMs00542962
Type: Neutral
Formula: C11H15NO3
SMILES:   O1CCOc2c1cc(cc2)C(OC)CN
InChI:   InChI=1/C11H15NO3/c1-13-11(7-12)8-2-3-9-10(6-8)15-5-4-14-9/h2-3,6,11H,4-5,7,12H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.245 g/mol  logS: -1.44204  SlogP: 1.1995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122975  Sterimol/B1: 2.3358  Sterimol/B2: 2.3507  Sterimol/B3: 4.85713
  Sterimol/B4: 5.70291  Sterimol/L: 12.8269 
 
 Surface and Volume Properties
  Accessible surface: 427.874  Positive charged surface: 352.209  Negative charged surface: 75.6647  Volume: 205.75
  Hydrophobic surface: 341.854  Hydrophilic surface: 86.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.