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PUBCHEM-ZINC02382730

 MMsINC code: MMs02886161
Type: Neutral
Formula: C17H13ClFNO4
SMILES:   Clc1cc(F)c(Oc2ccc(OC(C(OCC#C)=O)C)cc2)nc1
InChI:   InChI=1/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.745 g/mol  logS: -4.95439  SlogP: 3.61011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490093  Sterimol/B1: 2.51045  Sterimol/B2: 3.36356  Sterimol/B3: 4.71339
  Sterimol/B4: 5.69554  Sterimol/L: 19.4072 
 
 Surface and Volume Properties
  Accessible surface: 608.981  Positive charged surface: 294.491  Negative charged surface: 314.49  Volume: 308
  Hydrophobic surface: 510.612  Hydrophilic surface: 98.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.