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PUBCHEM-ZINC06069273

MMsINC code: MMs03522178

Type: Neutral
Formula: C20H17FO2
SMILES:   Fc1c2c3c(ccc2ccc1)c(c1c(C=CC(O)C1O)c3C)C
InChI:   InChI=1/C20H17FO2/c1-10-14-8-9-16(22)20(23)18(14)11(2)13-7-6-12-4-3-5-15(21)19(12)17(10)13/h3-9,16,20,22-23H,1-2H3/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=124.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.352 g/mol  logS: -6.58016  SlogP: 4.26554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660863  Sterimol/B1: 2.05028  Sterimol/B2: 3.32786  Sterimol/B3: 3.40533
  Sterimol/B4: 7.42919  Sterimol/L: 14.2731 
 
 Surface and Volume Properties
  Accessible surface: 500.701  Positive charged surface: 285.256  Negative charged surface: 198.929  Volume: 288.25
  Hydrophobic surface: 402.584  Hydrophilic surface: 98.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.