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NCID-ZINC01653242

 MMsINC code: MMs02292304
Type: Neutral
Formula: C10H5Cl6NO4
SMILES:   ClC(Cl)(Cl)C1OC(Oc2c1cc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl
InChI:   InChI=1/C10H5Cl6NO4/c11-9(12,13)7-5-3-4(17(18)19)1-2-6(5)20-8(21-7)10(14,15)16/h1-3,7-8H/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=127.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.871 g/mol  logS: -7.18678  SlogP: 6.0467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865933  Sterimol/B1: 2.90539  Sterimol/B2: 3.93076  Sterimol/B3: 4.12949
  Sterimol/B4: 6.8523  Sterimol/L: 13.7152 
 
 Surface and Volume Properties
  Accessible surface: 496.074  Positive charged surface: 75.561  Negative charged surface: 420.513  Volume: 274.5
  Hydrophobic surface: 110.707  Hydrophilic surface: 385.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.