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ENAMINE-ZINC03247386

MMsINC code: MMs01328639

Type: Neutral
Formula: C17H13NO3
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C17H13NO3/c1-21-17(20)12-8-6-11(7-9-12)10-14-13-4-2-3-5-15(13)18-16(14)19/h2-10H,1H3,(H,18,19)/b14-10-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.2151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.295 g/mol  logS: -4.37441  SlogP: 2.9659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187685  Sterimol/B1: 2.28161  Sterimol/B2: 3.14072  Sterimol/B3: 3.96907
  Sterimol/B4: 4.07271  Sterimol/L: 17.6789 
 
 Surface and Volume Properties
  Accessible surface: 518.531  Positive charged surface: 319.106  Negative charged surface: 199.424  Volume: 264.875
  Hydrophobic surface: 418.054  Hydrophilic surface: 100.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.