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MAYBRIDGE-ZINC02145456

 MMsINC code: MMs02158465
Type: Ionized
Formula: C10H14O6-2
SMILES:   OC(=O)CC(C(CCC(=O)[O-])C(=O)[O-])(C)C
InChI:   InChI=1/C10H16O6/c1-10(2,5-8(13)14)6(9(15)16)3-4-7(11)12/h6H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.216 g/mol  logS: -1.05326  SlogP: -1.6165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170338  Sterimol/B1: 2.2475  Sterimol/B2: 2.80385  Sterimol/B3: 4.95146
  Sterimol/B4: 5.53862  Sterimol/L: 13.5241 
 
 Surface and Volume Properties
  Accessible surface: 414.426  Positive charged surface: 206.443  Negative charged surface: 207.983  Volume: 208
  Hydrophobic surface: 139.969  Hydrophilic surface: 274.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02158464
MAYBRIDGE-ZINC02145456