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PUBCHEM-ZINC05893037

 MMsINC code: MMs03432634
Type: Ionized
Formula: C13H13Cl2N2O4-
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3[O-])c(nc2cc1Cl)C
InChI:   InChI=1/C13H13Cl2N2O4/c1-5-16-8-2-6(14)7(15)3-9(8)17(5)13-12(20)11(19)10(4-18)21-13/h2-3,10-13,18-19H,4H2,1H3/q-1/t10-,11-,12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=56.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.163 g/mol  logS: -2.79557  SlogP: 1.79672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075273  Sterimol/B1: 2.48406  Sterimol/B2: 3.24896  Sterimol/B3: 3.58092
  Sterimol/B4: 7.29598  Sterimol/L: 14.7418 
 
 Surface and Volume Properties
  Accessible surface: 489.673  Positive charged surface: 215.183  Negative charged surface: 274.49  Volume: 267.375
  Hydrophobic surface: 357.463  Hydrophilic surface: 132.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  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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MMs03432633
PUBCHEM-ZINC05893037