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PUBCHEM-ZINC01701894

 MMsINC code: MMs02818811
Type: Neutral
Formula: C13H15NO3
SMILES:   O(C)c1c2c(nc(OC)cc2C)c(OC)cc1
InChI:   InChI=1/C13H15NO3/c1-8-7-11(17-4)14-13-10(16-3)6-5-9(15-2)12(8)13/h5-7H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -2.90974  SlogP: 2.56902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273039  Sterimol/B1: 2.3868  Sterimol/B2: 2.46605  Sterimol/B3: 2.50477
  Sterimol/B4: 8.63778  Sterimol/L: 13.1968 
 
 Surface and Volume Properties
  Accessible surface: 452.133  Positive charged surface: 365.897  Negative charged surface: 81.2291  Volume: 229
  Hydrophobic surface: 416.753  Hydrophilic surface: 35.38
 
 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: no related molecules available.