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NCID-ZINC01577721

 MMsINC code: MMs02235922
Type: Ionized
Formula: C9H3Cl2O2-
SMILES:   Clc1cc(Cl)ccc1C#CC(=O)[O-]
InChI:   InChI=1/C9H4Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5H,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.027 g/mol  logS: -4.01155  SlogP: 1.09481  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.10062e-05  Sterimol/B1: 2.097  Sterimol/B2: 2.11021  Sterimol/B3: 2.44939
  Sterimol/B4: 6.07175  Sterimol/L: 13.0654 
 
 Surface and Volume Properties
  Accessible surface: 386.689  Positive charged surface: 96.883  Negative charged surface: 289.806  Volume: 172.75
  Hydrophobic surface: 262.499  Hydrophilic surface: 124.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs02235921
NCID-ZINC01577721