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ENAMINE-ZINC03394893

 MMsINC code: MMs01416193
Type: Neutral
Formula: C17H12FN2O3-
SMILES:   Fc1ccc(-n2nc(-c3cc(OC)ccc3)c(c2)C(=O)[O-])cc1
InChI:   InChI=1/C17H13FN2O3/c1-23-14-4-2-3-11(9-14)16-15(17(21)22)10-20(19-16)13-7-5-12(18)6-8-13/h2-10H,1H3,(H,21,22)/p-1

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Potential Energy
Epot(MMFF94)=68.9978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.292 g/mol  logS: -4.50918  SlogP: 2.0505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318054  Sterimol/B1: 2.28045  Sterimol/B2: 2.59356  Sterimol/B3: 3.84142
  Sterimol/B4: 8.61225  Sterimol/L: 15.3919 
 
 Surface and Volume Properties
  Accessible surface: 537.998  Positive charged surface: 273.081  Negative charged surface: 264.917  Volume: 280.375
  Hydrophobic surface: 416.813  Hydrophilic surface: 121.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01416194
ENAMINE-ZINC03394893