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PUBCHEM-ZINC05849674

 MMsINC code: MMs03416011
Type: Ionized
Formula: C9H12ClO4-
SMILES:   ClCC(=O)C1CC(C(=O)[O-])C(O)CC1
InChI:   InChI=1/C9H13ClO4/c10-4-8(12)5-1-2-7(11)6(3-5)9(13)14/h5-7,11H,1-4H2,(H,13,14)/p-1/t5-,6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.644 g/mol  logS: -1.00803  SlogP: -0.6786  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120015  Sterimol/B1: 2.89012  Sterimol/B2: 2.89696  Sterimol/B3: 3.37356
  Sterimol/B4: 5.93098  Sterimol/L: 12.687 
 
 Surface and Volume Properties
  Accessible surface: 387.034  Positive charged surface: 202.124  Negative charged surface: 184.91  Volume: 188
  Hydrophobic surface: 177.871  Hydrophilic surface: 209.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03416010
PUBCHEM-ZINC05849674