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TIMTEC-ZINC03872390

 MMsINC code: MMs03947590
Type: Ionized
Formula: C12H12Cl2N2O4
SMILES:   Clc1cc2[nH]c[n+](c2cc1Cl)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H11Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-18H,3H2/q-1/p+1/t9-,10+,11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.144 g/mol  logS: -2.77889  SlogP: 0.9074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126387  Sterimol/B1: 3.46733  Sterimol/B2: 4.0137  Sterimol/B3: 4.50771
  Sterimol/B4: 6.00411  Sterimol/L: 14.7278 
 
 Surface and Volume Properties
  Accessible surface: 493.003  Positive charged surface: 262.143  Negative charged surface: 230.86  Volume: 253.25
  Hydrophobic surface: 317.091  Hydrophilic surface: 175.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  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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Parent related molecule:


MMs03947589
TIMTEC-ZINC03872390