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COMGENEX-ZINC06775503

 MMsINC code: MMs01207672
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.719 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: 0.25369  Sterimol/B1: 2.23859  Sterimol/B2: 3.45834  Sterimol/B3: 5.0318
  Sterimol/B4: 7.20135  Sterimol/L: 13.0345 
 
 Surface and Volume Properties
  Accessible surface: 517.267  Positive charged surface: 237.827  Negative charged surface: 274.271  Volume: 278.5
  Hydrophobic surface: 393.485  Hydrophilic surface: 123.782
 
 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


MMs01207673
COMGENEX-ZINC06775503