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CHEMBRIDGE-ZINC00316719

MMsINC code: MMs00607748

Type: Neutral
Formula: C19H15FO3
SMILES:   Fc1cc(ccc1)COc1cc2OC(=O)C3=C(CCC3)c2cc1
InChI:   InChI=1/C19H15FO3/c20-13-4-1-3-12(9-13)11-22-14-7-8-16-15-5-2-6-17(15)19(21)23-18(16)10-14/h1,3-4,7-10H,2,5-6,11H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.4064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.324 g/mol  logS: -5.64479  SlogP: 4.5276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411007  Sterimol/B1: 2.45272  Sterimol/B2: 3.86417  Sterimol/B3: 4.74476
  Sterimol/B4: 5.07123  Sterimol/L: 17.5519 
 
 Surface and Volume Properties
  Accessible surface: 545.088  Positive charged surface: 308.229  Negative charged surface: 236.859  Volume: 286
  Hydrophobic surface: 474.689  Hydrophilic surface: 70.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.