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NANOSIN-ZINC04420070

 MMsINC code: MMs02206465
Type: Neutral
Formula: C17H11FN2O4
SMILES:   Fc1ccccc1C=1OC(=O)/C(/N=1)=C\Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C17H11FN2O4/c18-13-7-2-1-6-12(13)15-20-14(17(23)24-15)9-19-11-5-3-4-10(8-11)16(21)22/h1-9,19H,(H,21,22)/b14-9-

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Potential Energy
Epot(MMFF94)=86.4444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.283 g/mol  logS: -4.91104  SlogP: 2.7808  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.13969e-07  Sterimol/B1: 2.10015  Sterimol/B2: 2.10132  Sterimol/B3: 4.6183
  Sterimol/B4: 5.95408  Sterimol/L: 17.5093 
 
 Surface and Volume Properties
  Accessible surface: 551.937  Positive charged surface: 277.387  Negative charged surface: 274.55  Volume: 283.25
  Hydrophobic surface: 362.662  Hydrophilic surface: 189.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02206466
NANOSIN-ZINC04420070