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PUBCHEM-ZINC04521324

 MMsINC code: MMs03127748
Type: Neutral
Formula: C12H14ClNO8
SMILES:   Clc1cc([N+](=O)[O-])ccc1OC1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C12H14ClNO8/c13-6-3-5(14(19)20)1-2-7(6)21-12-11(18)10(17)9(16)8(4-15)22-12/h1-3,8-12,15-18H,4H2/t8-,9+,10+,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=119.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.696 g/mol  logS: -2.32183  SlogP: -0.5731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147034  Sterimol/B1: 2.94318  Sterimol/B2: 4.67861  Sterimol/B3: 5.1265
  Sterimol/B4: 5.4129  Sterimol/L: 13.9447 
 
 Surface and Volume Properties
  Accessible surface: 501.794  Positive charged surface: 279.033  Negative charged surface: 222.761  Volume: 261.25
  Hydrophobic surface: 254.277  Hydrophilic surface: 247.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.