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PUBCHEM-ZINC00236576

 MMsINC code: MMs02643329
Type: Neutral
Formula: C11H13ClN2O6
SMILES:   Clc1ccc(NC2OCC(O)C(O)C2O)cc1[N+](=O)[O-]
InChI:   InChI=1/C11H13ClN2O6/c12-6-2-1-5(3-7(6)14(18)19)13-11-10(17)9(16)8(15)4-20-11/h1-3,8-11,13,15-17H,4H2/t8-,9+,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=101.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.686 g/mol  logS: -2.27045  SlogP: 0.0991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716711  Sterimol/B1: 2.7821  Sterimol/B2: 3.05441  Sterimol/B3: 3.80317
  Sterimol/B4: 4.79606  Sterimol/L: 14.8131 
 
 Surface and Volume Properties
  Accessible surface: 479.099  Positive charged surface: 248.018  Negative charged surface: 231.081  Volume: 241.125
  Hydrophobic surface: 252.382  Hydrophilic surface: 226.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.