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NCID-ZINC01700903

 MMsINC code: MMs02330506
Type: Ionized
Formula: C10H14O4-2
SMILES:   O=C([O-])CC1CC(CC(=O)[O-])C1(C)C
InChI:   InChI=1/C10H16O4/c1-10(2)6(4-8(11)12)3-7(10)5-9(13)14/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)/p-2/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -2.22934  SlogP: -1.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249159  Sterimol/B1: 2.23027  Sterimol/B2: 2.38046  Sterimol/B3: 4.75441
  Sterimol/B4: 6.17988  Sterimol/L: 12.4306 
 
 Surface and Volume Properties
  Accessible surface: 389.665  Positive charged surface: 168.432  Negative charged surface: 171.177  Volume: 191.375
  Hydrophobic surface: 176.634  Hydrophilic surface: 213.031
 
 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:


MMs02330505
NCID-ZINC01700903