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PUBCHEM-ZINC03639484

 MMsINC code: MMs03030860
Type: Neutral
Formula: C17H27NO7
SMILES:   O=C1NC(C(OCC)=O)(C(OCC)=O)C(CC(C)C)C1C(OCC)=O
InChI:   InChI=1/C17H27NO7/c1-6-23-14(20)12-11(9-10(4)5)17(18-13(12)19,15(21)24-7-2)16(22)25-8-3/h10-12H,6-9H2,1-5H3,(H,18,19)/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=74.2381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.403 g/mol  logS: -3.82377  SlogP: 0.8228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161401  Sterimol/B1: 4.40263  Sterimol/B2: 4.92429  Sterimol/B3: 5.78374
  Sterimol/B4: 6.42116  Sterimol/L: 16.087 
 
 Surface and Volume Properties
  Accessible surface: 598.294  Positive charged surface: 415.889  Negative charged surface: 182.405  Volume: 337.75
  Hydrophobic surface: 376.627  Hydrophilic surface: 221.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.