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MDPI-ZINC03845744

 MMsINC code: MMs02179086
Type: Ionized
Formula: C10H16O4-2
SMILES:   O=C([O-])C(C(C)C)CCC(C(=O)[O-])C
InChI:   InChI=1/C10H18O4/c1-6(2)8(10(13)14)5-4-7(3)9(11)12/h6-8H,4-5H2,1-3H3,(H,11,12)(H,13,14)/p-2/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -1.70448  SlogP: -0.8253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130844  Sterimol/B1: 3.22199  Sterimol/B2: 3.54868  Sterimol/B3: 4.18328
  Sterimol/B4: 4.25933  Sterimol/L: 12.576 
 
 Surface and Volume Properties
  Accessible surface: 413.498  Positive charged surface: 230.281  Negative charged surface: 183.217  Volume: 198.5
  Hydrophobic surface: 209.166  Hydrophilic surface: 204.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02179085
MDPI-ZINC03845744