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KEYORGANICS-ZINC03047218

 MMsINC code: MMs02111517
Type: Neutral
Formula: C17H14FNO3
SMILES:   Fc1ccc(cc1)-c1onc2c1cc(cc2)C1(OCCO1)C
InChI:   InChI=1/C17H14FNO3/c1-17(20-8-9-21-17)12-4-7-15-14(10-12)16(22-19-15)11-2-5-13(18)6-3-11/h2-7,10H,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.301 g/mol  logS: -5.35892  SlogP: 4.1649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969862  Sterimol/B1: 1.99353  Sterimol/B2: 4.36647  Sterimol/B3: 5.36711
  Sterimol/B4: 5.77131  Sterimol/L: 14.0485 
 
 Surface and Volume Properties
  Accessible surface: 512.506  Positive charged surface: 300.457  Negative charged surface: 207.71  Volume: 274.25
  Hydrophobic surface: 444.172  Hydrophilic surface: 68.334
 
 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.