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TIMTEC-ZINC05224362

 MMsINC code: MMs03948020
Type: Neutral
Formula: C19H27NO7
SMILES:   O1C2(CC(C)C(O)(C)C(OCC3=CCN(CCC(OC2=O)C3=O)C)=O)C1C
InChI:   InChI=1/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12+,14+,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=159.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.425 g/mol  logS: -2.99965  SlogP: 0.2207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193821  Sterimol/B1: 2.38241  Sterimol/B2: 5.34104  Sterimol/B3: 5.92637
  Sterimol/B4: 6.30033  Sterimol/L: 13.706 
 
 Surface and Volume Properties
  Accessible surface: 557.584  Positive charged surface: 393.979  Negative charged surface: 163.605  Volume: 353
  Hydrophobic surface: 391.205  Hydrophilic surface: 166.379
 
 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


MMs03948021
TIMTEC-ZINC05224362