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ACDBLOCKS-ZINC02582453

 MMsINC code: MMs00000848
Type: Ionized
Formula: C8H6Cl2NO2-
SMILES:   Clc1c(cccc1Cl)C(N)C(=O)[O-]
InChI:   InChI=1/C8H7Cl2NO2/c9-5-3-1-2-4(6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)/p-1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.047 g/mol  logS: -2.77467  SlogP: 0.8386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135105  Sterimol/B1: 2.53732  Sterimol/B2: 3.26179  Sterimol/B3: 4.09728
  Sterimol/B4: 6.44473  Sterimol/L: 10.8458 
 
 Surface and Volume Properties
  Accessible surface: 369.783  Positive charged surface: 126.065  Negative charged surface: 243.718  Volume: 175.625
  Hydrophobic surface: 238.133  Hydrophilic surface: 131.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00000847
ACDBLOCKS-ZINC02582453