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IBS-ZINC02126320

 MMsINC code: MMs01791513
Type: Ionized
Formula: C14H21O8-
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2COCC(=O)[O-])(C)C
InChI:   InChI=1/C14H22O8/c1-13(2)19-9-7(5-17-6-8(15)16)18-12-11(10(9)20-13)21-14(3,4)22-12/h7,9-12H,5-6H2,1-4H3,(H,15,16)/p-1/t7-,9+,10+,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.314 g/mol  logS: -2.45068  SlogP: -0.8506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19981  Sterimol/B1: 2.06348  Sterimol/B2: 3.7231  Sterimol/B3: 4.20853
  Sterimol/B4: 9.22859  Sterimol/L: 13.9736 
 
 Surface and Volume Properties
  Accessible surface: 537.044  Positive charged surface: 357.162  Negative charged surface: 179.882  Volume: 280.875
  Hydrophobic surface: 321.502  Hydrophilic surface: 215.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs01791512
IBS-ZINC02126320