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ACROSORGANICS-ZINC00156783

 MMsINC code: MMs00005489
Type: Ionized
Formula: C10H14O4-2
SMILES:   O=C([O-])C(CC1CCCCC1)C(=O)[O-]
InChI:   InChI=1/C10H16O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h7-8H,1-6H2,(H,11,12)(H,13,14)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -3.17609  SlogP: -0.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158225  Sterimol/B1: 2.86257  Sterimol/B2: 3.49002  Sterimol/B3: 4.0315
  Sterimol/B4: 4.15178  Sterimol/L: 11.9606 
 
 Surface and Volume Properties
  Accessible surface: 389.152  Positive charged surface: 225.995  Negative charged surface: 163.157  Volume: 188
  Hydrophobic surface: 231.564  Hydrophilic surface: 157.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs00005488
ACROSORGANICS-ZINC00156783