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ENAMINE-ZINC01009714

 MMsINC code: MMs01237384
Type: Neutral
Formula: C9H4F6N2O4
SMILES:   FC(F)(F)N(OC(=O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChI:   InChI=1/C9H4F6N2O4/c10-8(11,12)17(9(13,14)15)21-7(18)5-1-3-6(4-2-5)16(19)20/h1-4H

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Potential Energy
Epot(MMFF94)=52.4332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.129 g/mol  logS: -4.60761  SlogP: 3.848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741769  Sterimol/B1: 2.52578  Sterimol/B2: 3.81617  Sterimol/B3: 3.8481
  Sterimol/B4: 5.19961  Sterimol/L: 13.9252 
 
 Surface and Volume Properties
  Accessible surface: 439.023  Positive charged surface: 95.3633  Negative charged surface: 343.66  Volume: 203.5
  Hydrophobic surface: 141.401  Hydrophilic surface: 297.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.