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NCID-ZINC01627262

 MMsINC code: MMs02273504
Type: Ionized
Formula: C10H16O5-2
SMILES:   O(CC(CC)C(=O)[O-])CC(CC)C(=O)[O-]
InChI:   InChI=1/C10H18O5/c1-3-7(9(11)12)5-15-6-8(4-2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)/p-2/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.233 g/mol  logS: -1.44358  SlogP: -1.4448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720462  Sterimol/B1: 2.43565  Sterimol/B2: 2.83275  Sterimol/B3: 3.05871
  Sterimol/B4: 5.59129  Sterimol/L: 12.768 
 
 Surface and Volume Properties
  Accessible surface: 443.339  Positive charged surface: 264  Negative charged surface: 179.34  Volume: 208.75
  Hydrophobic surface: 246.651  Hydrophilic surface: 196.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02273503
NCID-ZINC01627262