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PUBCHEM-ZINC05783830

 MMsINC code: MMs03384486
Type: Neutral
Formula: C8H6Cl2N2O4
SMILES:   Clc1cc(NCC(O)=O)c([N+](=O)[O-])cc1Cl
InChI:   InChI=1/C8H6Cl2N2O4/c9-4-1-6(11-3-8(13)14)7(12(15)16)2-5(4)10/h1-2,11H,3H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=70.1679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.052 g/mol  logS: -3.43599  SlogP: 2.3981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157358  Sterimol/B1: 2.34257  Sterimol/B2: 2.50917  Sterimol/B3: 4.07881
  Sterimol/B4: 6.37556  Sterimol/L: 13.4013 
 
 Surface and Volume Properties
  Accessible surface: 412.529  Positive charged surface: 141.73  Negative charged surface: 270.799  Volume: 195.125
  Hydrophobic surface: 226.242  Hydrophilic surface: 186.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03384487
PUBCHEM-ZINC05783830