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NCID-ZINC01621453

 MMsINC code: MMs02269384
Type: Neutral
Formula: C10H8ClNO6
SMILES:   Clc1cc(C=O)c([N+](=O)[O-])c(OC)c1OC(=O)C
InChI:   InChI=1/C10H8ClNO6/c1-5(14)18-9-7(11)3-6(4-13)8(12(15)16)10(9)17-2/h3-4H,1-2H3

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Potential Energy
Epot(MMFF94)=72.1811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.628 g/mol  logS: -3.31941  SlogP: 1.9946  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0551532  Sterimol/B1: 3.08894  Sterimol/B2: 3.13702  Sterimol/B3: 4.97379
  Sterimol/B4: 5.25129  Sterimol/L: 12.0857 
 
 Surface and Volume Properties
  Accessible surface: 431.529  Positive charged surface: 195.172  Negative charged surface: 236.357  Volume: 215.625
  Hydrophobic surface: 265.834  Hydrophilic surface: 165.695
 
 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.