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NCID-ZINC01562069

 MMsINC code: MMs02224123
Type: Neutral
Formula: C17H10ClNO6
SMILES:   ClC(=O)c1c2c(c3c(cc2[N+](=O)[O-])c(OC)ccc3)c2OCOc2c1
InChI:   InChI=1/C17H10ClNO6/c1-23-12-4-2-3-8-9(12)5-11(19(21)22)14-10(17(18)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3

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Potential Energy
Epot(MMFF94)=160.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.721 g/mol  logS: -7.0625  SlogP: 4.0175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.025036  Sterimol/B1: 2.88473  Sterimol/B2: 3.35208  Sterimol/B3: 5.22289
  Sterimol/B4: 6.30244  Sterimol/L: 13.4003 
 
 Surface and Volume Properties
  Accessible surface: 524.401  Positive charged surface: 262.932  Negative charged surface: 237.84  Volume: 285.75
  Hydrophobic surface: 332.611  Hydrophilic surface: 191.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.