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IBS-ZINC02140497

 MMsINC code: MMs01794842
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)=96.6012 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: 0.134449  Sterimol/B1: 3.24094  Sterimol/B2: 3.88899  Sterimol/B3: 5.0321
  Sterimol/B4: 7.60958  Sterimol/L: 15.3802 
 
 Surface and Volume Properties
  Accessible surface: 593.639  Positive charged surface: 399.478  Negative charged surface: 194.161  Volume: 338.875
  Hydrophobic surface: 338.903  Hydrophilic surface: 254.736
 
 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


MMs01794843
IBS-ZINC02140497