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PUBCHEM-ZINC06188124

 MMsINC code: MMs03589345
Type: Neutral
Formula: C10H5ClN2O5
SMILES:   Clc1cc([N+](=O)[O-])cc2c1NC=C(C(O)=O)C2=O
InChI:   InChI=1/C10H5ClN2O5/c11-7-2-4(13(17)18)1-5-8(7)12-3-6(9(5)14)10(15)16/h1-3H,(H,12,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=59.3943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.612 g/mol  logS: -3.43761  SlogP: 1.8249  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.15253e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09843  Sterimol/B3: 3.29551
  Sterimol/B4: 6.54449  Sterimol/L: 13.0595 
 
 Surface and Volume Properties
  Accessible surface: 410.338  Positive charged surface: 149.915  Negative charged surface: 260.422  Volume: 200
  Hydrophobic surface: 185.819  Hydrophilic surface: 224.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03589346
PUBCHEM-ZINC06188124