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CHEMBLOCK-ZINC04710363

 MMsINC code: MMs00572219
Type: Ionized
Formula: C11H10FN2O4-
SMILES:   Fc1cc([N+](=O)[O-])ccc1N1CCCC1C(=O)[O-]
InChI:   InChI=1/C11H11FN2O4/c12-8-6-7(14(17)18)3-4-9(8)13-5-1-2-10(13)11(15)16/h3-4,6,10H,1-2,5H2,(H,15,16)/p-1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.209 g/mol  logS: -3.20617  SlogP: 0.4526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699477  Sterimol/B1: 2.71823  Sterimol/B2: 3.88577  Sterimol/B3: 4.38426
  Sterimol/B4: 5.03413  Sterimol/L: 12.6457 
 
 Surface and Volume Properties
  Accessible surface: 421.896  Positive charged surface: 200.425  Negative charged surface: 221.471  Volume: 210
  Hydrophobic surface: 258.705  Hydrophilic surface: 163.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00572218
CHEMBLOCK-ZINC04710363