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CHEMDIV-ZINC00269772

 MMsINC code: MMs00848735
Type: Neutral
Formula: C17H11ClFNO3
SMILES:   Clc1cc(F)ccc1C=1N(C)C(=O)c2c(cccc2)C=1C(O)=O
InChI:   InChI=1/C17H11ClFNO3/c1-20-15(12-7-6-9(19)8-13(12)18)14(17(22)23)10-4-2-3-5-11(10)16(20)21/h2-8H,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.73 g/mol  logS: -4.92139  SlogP: 3.5176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073191  Sterimol/B1: 2.34309  Sterimol/B2: 3.6575  Sterimol/B3: 4.10107
  Sterimol/B4: 7.99093  Sterimol/L: 14.5577 
 
 Surface and Volume Properties
  Accessible surface: 488.261  Positive charged surface: 251.14  Negative charged surface: 237.121  Volume: 278
  Hydrophobic surface: 393.66  Hydrophilic surface: 94.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00848736
CHEMDIV-ZINC00269772