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ASINEX-ZINC00465416

MMsINC code: MMs00135946

Type: Neutral
Formula: C14H13NO3
SMILES:   O(C)c1ccc(cc1)C(OCc1ncccc1)=O
InChI:   InChI=1/C14H13NO3/c1-17-13-7-5-11(6-8-13)14(16)18-10-12-4-2-3-9-15-12/h2-9H,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.262 g/mol  logS: -2.47967  SlogP: 2.7136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00677636  Sterimol/B1: 2.37453  Sterimol/B2: 2.37779  Sterimol/B3: 2.61889
  Sterimol/B4: 6.46763  Sterimol/L: 16.0461 
 
 Surface and Volume Properties
  Accessible surface: 483.351  Positive charged surface: 316.502  Negative charged surface: 166.849  Volume: 237.375
  Hydrophobic surface: 417.311  Hydrophilic surface: 66.04
 
 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.