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TIMTEC-ZINC03872390

 MMsINC code: MMs03947589
Type: Neutral
Formula: C12H13Cl2N2O4+
SMILES:   Clc1cc2[nH]c[n+](c2cc1Cl)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/p+1/t9-,10+,11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.152 g/mol  logS: -2.70737  SlogP: 0.4692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767723  Sterimol/B1: 2.89444  Sterimol/B2: 3.08446  Sterimol/B3: 3.75855
  Sterimol/B4: 5.67468  Sterimol/L: 14.6254 
 
 Surface and Volume Properties
  Accessible surface: 484.725  Positive charged surface: 282.963  Negative charged surface: 201.761  Volume: 253
  Hydrophobic surface: 287.108  Hydrophilic surface: 197.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs03947590
TIMTEC-ZINC03872390