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COMGENEX-ZINC05066281

 MMsINC code: MMs01172552
Type: Tautomer
Formula: C18H16FNO3
SMILES:   Fc1ccccc1C(CC(O)=O)c1c2cc(OC)ccc2[nH]c1
InChI:   InChI=1/C18H16FNO3/c1-23-11-6-7-17-14(8-11)15(10-20-17)13(9-18(21)22)12-4-2-3-5-16(12)19/h2-8,10,13,20H,9H2,1H3,(H,21,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.328 g/mol  logS: -3.57539  SlogP: 3.9222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215136  Sterimol/B1: 2.82395  Sterimol/B2: 3.40474  Sterimol/B3: 5.86576
  Sterimol/B4: 7.29645  Sterimol/L: 14.2882 
 
 Surface and Volume Properties
  Accessible surface: 535.318  Positive charged surface: 325.009  Negative charged surface: 207.542  Volume: 290.75
  Hydrophobic surface: 402.259  Hydrophilic surface: 133.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01172551
COMGENEX-ZINC05066281