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COMGENEX-ZINC06775502

 MMsINC code: MMs01207670
Type: Neutral
Formula: C17H13ClFNO2
SMILES:   Clc1cc2c([nH]cc2C(CC(O)=O)c2ccccc2F)cc1
InChI:   InChI=1/C17H13ClFNO2/c18-10-5-6-16-13(7-10)14(9-20-16)12(8-17(21)22)11-3-1-2-4-15(11)19/h1-7,9,12,20H,8H2,(H,21,22)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.747 g/mol  logS: -4.2593  SlogP: 4.567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279906  Sterimol/B1: 2.71154  Sterimol/B2: 3.39001  Sterimol/B3: 5.98548
  Sterimol/B4: 7.14155  Sterimol/L: 13.3342 
 
 Surface and Volume Properties
  Accessible surface: 514.51  Positive charged surface: 241.988  Negative charged surface: 269.942  Volume: 278.375
  Hydrophobic surface: 394.144  Hydrophilic surface: 120.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01207671
COMGENEX-ZINC06775502