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NCID-ZINC00004501

 MMsINC code: MMs02212868
Type: Neutral
Formula: C12H12Cl2N2O4
SMILES:   Clc1cc2n(cnc2cc1Cl)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=77.4719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.144 g/mol  logS: -2.73176  SlogP: 1.0501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802339  Sterimol/B1: 2.83747  Sterimol/B2: 3.13303  Sterimol/B3: 3.68841
  Sterimol/B4: 5.64262  Sterimol/L: 15.0176 
 
 Surface and Volume Properties
  Accessible surface: 498.693  Positive charged surface: 269.902  Negative charged surface: 228.791  Volume: 252.5
  Hydrophobic surface: 328.098  Hydrophilic surface: 170.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02212869
NCID-ZINC00004501