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NCID-ZINC05849002

 MMsINC code: MMs02507364
Type: Neutral
Formula: C15H20O8
SMILES:   O1C2CC3(C(O)(C4(COC4=O)C2(O)C)C(O)CC3C)C(O)C1=O
InChI:   InChI=1/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7+,8-,9-,12-,13+,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=178.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.317 g/mol  logS: -1.22175  SlogP: -1.9112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.491491  Sterimol/B1: 3.78677  Sterimol/B2: 4.2218  Sterimol/B3: 4.8569
  Sterimol/B4: 5.05175  Sterimol/L: 10.8892 
 
 Surface and Volume Properties
  Accessible surface: 431.931  Positive charged surface: 269.08  Negative charged surface: 149.453  Volume: 268.25
  Hydrophobic surface: 173.154  Hydrophilic surface: 258.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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: no related molecules available.