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ASINEX-ZINC04264725

 MMsINC code: MMs00322175
Type: Neutral
Formula: C17H27NO8
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NC(C(C)C)C(O)=O)(C)C
InChI:   InChI=1/C17H27NO8/c1-7(2)8(14(20)21)18-13(19)11-9-10(24-16(3,4)23-9)12-15(22-11)26-17(5,6)25-12/h7-12,15H,1-6H3,(H,18,19)(H,20,21)/t8-,9-,10-,11+,12+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=120.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.402 g/mol  logS: -2.95091  SlogP: 0.6083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148322  Sterimol/B1: 2.83022  Sterimol/B2: 4.09863  Sterimol/B3: 5.6118
  Sterimol/B4: 7.74875  Sterimol/L: 14.8088 
 
 Surface and Volume Properties
  Accessible surface: 575.574  Positive charged surface: 382.859  Negative charged surface: 192.715  Volume: 337.625
  Hydrophobic surface: 316.303  Hydrophilic surface: 259.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs00322176
ASINEX-ZINC04264725