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NCID-ZINC04897385

 MMsINC code: MMs02414419
Type: Neutral
Formula: C17H27NO7
SMILES:   O=C1NC(C(OCC)=O)(C(OCC)=O)C(C(CC)C)C1C(OCC)=O
InChI:   InChI=1/C17H27NO7/c1-6-10(5)12-11(14(20)23-7-2)13(19)18-17(12,15(21)24-8-3)16(22)25-9-4/h10-12H,6-9H2,1-5H3,(H,18,19)/t10-,11+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=154.09 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: 0.116065  Sterimol/B1: 2.45904  Sterimol/B2: 4.00934  Sterimol/B3: 6.16129
  Sterimol/B4: 7.40549  Sterimol/L: 15.4285 
 
 Surface and Volume Properties
  Accessible surface: 610.419  Positive charged surface: 421.102  Negative charged surface: 189.317  Volume: 331
  Hydrophobic surface: 389.054  Hydrophilic surface: 221.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.