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PUBCHEM-ZINC04533890

 MMsINC code: MMs03130817
Type: Neutral
Formula: C14H25NO10
SMILES:   O1C(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C(NC(=O)C)C1O
InChI:   InChI=1/C14H25NO10/c1-4-8(18)10(20)11(21)14(23-4)25-12-7(15-5(2)17)13(22)24-6(3-16)9(12)19/h4,6-14,16,18-22H,3H2,1-2H3,(H,15,17)/t4-,6+,7-,8-,9-,10-,11-,12+,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.351 g/mol  logS: 0.6305  SlogP: -4.2258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186559  Sterimol/B1: 2.70069  Sterimol/B2: 3.39433  Sterimol/B3: 5.12908
  Sterimol/B4: 8.24718  Sterimol/L: 13.1291 
 
 Surface and Volume Properties
  Accessible surface: 569.568  Positive charged surface: 428.151  Negative charged surface: 141.417  Volume: 312.25
  Hydrophobic surface: 271.526  Hydrophilic surface: 298.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.