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NCID-ZINC05103789

 MMsINC code: MMs02440137
Type: Neutral
Formula: C12H18O6
SMILES:   OC(=O)C1(CCCC1C(CCC(O)=O)C(O)=O)C
InChI:   InChI=1/C12H18O6/c1-12(11(17)18)6-2-3-8(12)7(10(15)16)4-5-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.27 g/mol  logS: -0.83386  SlogP: 1.443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211917  Sterimol/B1: 2.22759  Sterimol/B2: 4.2926  Sterimol/B3: 4.54626
  Sterimol/B4: 5.84656  Sterimol/L: 12.9502 
 
 Surface and Volume Properties
  Accessible surface: 440.787  Positive charged surface: 298.595  Negative charged surface: 142.192  Volume: 229.125
  Hydrophobic surface: 209.693  Hydrophilic surface: 231.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs02440138
NCID-ZINC05103789