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PUBCHEM-ZINC03752441

 MMsINC code: MMs03070205
Type: Ionized
Formula: C18H14F2NO3-
SMILES:   Fc1cc(F)ccc1-c1[nH]c2c(cc(OCC)cc2)c1CC(=O)[O-]
InChI:   InChI=1/C18H15F2NO3/c1-2-24-11-4-6-16-13(8-11)14(9-17(22)23)18(21-16)12-5-3-10(19)7-15(12)20/h3-8,21H,2,9H2,1H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.31 g/mol  logS: -5.32883  SlogP: 2.80417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423332  Sterimol/B1: 3.14892  Sterimol/B2: 4.07656  Sterimol/B3: 4.75802
  Sterimol/B4: 5.15792  Sterimol/L: 17.7574 
 
 Surface and Volume Properties
  Accessible surface: 555.245  Positive charged surface: 285.255  Negative charged surface: 265.422  Volume: 295.625
  Hydrophobic surface: 428.195  Hydrophilic surface: 127.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03070204
PUBCHEM-ZINC03752441