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ASINEX-ZINC03897427

 MMsINC code: MMs00292507
Type: Neutral
Formula: C12H15ClN2O6
SMILES:   Clc1ccc(NC2OC(C)C(O)C(O)C2O)cc1[N+](=O)[O-]
InChI:   InChI=1/C12H15ClN2O6/c1-5-9(16)10(17)11(18)12(21-5)14-6-2-3-7(13)8(4-6)15(19)20/h2-5,9-12,14,16-18H,1H3/t5-,9-,10-,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=109.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.713 g/mol  logS: -2.59766  SlogP: 0.4876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19753  Sterimol/B1: 2.18696  Sterimol/B2: 3.55021  Sterimol/B3: 5.33533
  Sterimol/B4: 7.05662  Sterimol/L: 13.6248 
 
 Surface and Volume Properties
  Accessible surface: 488.621  Positive charged surface: 251.277  Negative charged surface: 237.344  Volume: 257.25
  Hydrophobic surface: 273.51  Hydrophilic surface: 215.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.