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PUBCHEM-ZINC03828492

 MMsINC code: MMs03077358
Type: Ionized
Formula: C12H10Cl3N2O3-
SMILES:   Clc1cc2n(C3OC(C)C(O)C3[O-])c(Cl)nc2cc1Cl
InChI:   InChI=1/C12H10Cl3N2O3/c1-4-9(18)10(19)11(20-4)17-8-3-6(14)5(13)2-7(8)16-12(17)15/h2-4,9-11,18H,1H3/q-1/t4-,9+,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=48.4514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.582 g/mol  logS: -4.66906  SlogP: 3.1693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109983  Sterimol/B1: 2.24134  Sterimol/B2: 4.03827  Sterimol/B3: 5.03335
  Sterimol/B4: 7.27335  Sterimol/L: 13.2292 
 
 Surface and Volume Properties
  Accessible surface: 488.68  Positive charged surface: 176.549  Negative charged surface: 312.13  Volume: 258.5
  Hydrophobic surface: 364.018  Hydrophilic surface: 124.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs03077357
PUBCHEM-ZINC03828492