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PUBCHEM-ZINC03757171

 MMsINC code: MMs03071725
Type: Ionized
Formula: C18H12F2NO2-
SMILES:   Fc1ccc(F)cc1-c1nc2c(cc(cc2)CC)c(c1)C(=O)[O-]
InChI:   InChI=1/C18H13F2NO2/c1-2-10-3-6-16-12(7-10)13(18(22)23)9-17(21-16)14-8-11(19)4-5-15(14)20/h3-9H,2H2,1H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.295 g/mol  logS: -6.17755  SlogP: 3.10587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511881  Sterimol/B1: 2.37683  Sterimol/B2: 4.11518  Sterimol/B3: 4.3645
  Sterimol/B4: 5.98519  Sterimol/L: 16.3807 
 
 Surface and Volume Properties
  Accessible surface: 526.291  Positive charged surface: 254.558  Negative charged surface: 263.294  Volume: 279.125
  Hydrophobic surface: 407.916  Hydrophilic surface: 118.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03071724
PUBCHEM-ZINC03757171