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NCID-ZINC01724813

 MMsINC code: MMs02348747
Type: Neutral
Formula: C9H6ClNO5
SMILES:   Clc1cccc(CC(=O)C(O)=O)c1[N+](=O)[O-]
InChI:   InChI=1/C9H6ClNO5/c10-6-3-1-2-5(8(6)11(15)16)4-7(12)9(13)14/h1-3H,4H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=59.6975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.602 g/mol  logS: -3.27162  SlogP: 1.44437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106757  Sterimol/B1: 2.42565  Sterimol/B2: 3.06794  Sterimol/B3: 3.2955
  Sterimol/B4: 6.09968  Sterimol/L: 12.0401 
 
 Surface and Volume Properties
  Accessible surface: 399.389  Positive charged surface: 148.633  Negative charged surface: 250.755  Volume: 186.75
  Hydrophobic surface: 206.408  Hydrophilic surface: 192.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02348748
NCID-ZINC01724813