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ASINEX-ZINC04247198

 MMsINC code: MMs00321563
Type: Neutral
Formula: C12H18O7
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2C(O)=O)(C)C
InChI:   InChI=1/C12H18O7/c1-11(2)16-5-6(17-11)8-10(15-7(5)9(13)14)19-12(3,4)18-8/h5-8,10H,1-4H3,(H,13,14)/t5-,6+,7-,8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=75.6952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.269 g/mol  logS: -2.04759  SlogP: 0.4675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130998  Sterimol/B1: 2.50801  Sterimol/B2: 3.65953  Sterimol/B3: 4.11392
  Sterimol/B4: 7.16363  Sterimol/L: 12.3179 
 
 Surface and Volume Properties
  Accessible surface: 458.68  Positive charged surface: 286.364  Negative charged surface: 172.316  Volume: 240
  Hydrophobic surface: 231.608  Hydrophilic surface: 227.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs00321564
ASINEX-ZINC04247198