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AURORAFEINCHEMIE-ZINC04028586

 MMsINC code: MMs00462924
Type: Neutral
Formula: C14H22O8
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)/t7-,9+,10+,11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.322 g/mol  logS: -2.19023  SlogP: 0.4841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143401  Sterimol/B1: 2.1578  Sterimol/B2: 2.93064  Sterimol/B3: 5.08024
  Sterimol/B4: 9.16526  Sterimol/L: 14.084 
 
 Surface and Volume Properties
  Accessible surface: 552.971  Positive charged surface: 377.521  Negative charged surface: 175.45  Volume: 284.875
  Hydrophobic surface: 308.811  Hydrophilic surface: 244.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00462925
AURORAFEINCHEMIE-ZINC04028586