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NCID-ZINC04975212

 MMsINC code: MMs02423225
Type: Neutral
Formula: C14H20O10
SMILES:   O1C(CO)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C14H20O10/c1-6(16)20-11-10(5-15)24-14(23-9(4)19)13(22-8(3)18)12(11)21-7(2)17/h10-15H,5H2,1-4H3/t10-,11-,12+,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.304 g/mol  logS: -1.22233  SlogP: -0.9382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209873  Sterimol/B1: 4.30857  Sterimol/B2: 4.53447  Sterimol/B3: 4.73431
  Sterimol/B4: 7.85312  Sterimol/L: 14.179 
 
 Surface and Volume Properties
  Accessible surface: 591.95  Positive charged surface: 372.614  Negative charged surface: 219.336  Volume: 300.25
  Hydrophobic surface: 413.689  Hydrophilic surface: 178.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.