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CHEMDIV-ZINC02482603

 MMsINC code: MMs00880260
Type: Neutral
Formula: C17H27NO4
SMILES:   O1C2(CC(OCC2)(C)C)C(CC1=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C17H27NO4/c1-16(2)11-17(8-9-21-16)13(10-14(19)22-17)15(20)18-12-6-4-3-5-7-12/h12-13H,3-11H2,1-2H3,(H,18,20)/t13-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=53.6285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.406 g/mol  logS: -2.7791  SlogP: 2.3262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12998  Sterimol/B1: 2.10324  Sterimol/B2: 2.26945  Sterimol/B3: 5.16462
  Sterimol/B4: 7.29674  Sterimol/L: 14.3431 
 
 Surface and Volume Properties
  Accessible surface: 538.263  Positive charged surface: 394.488  Negative charged surface: 143.775  Volume: 304.75
  Hydrophobic surface: 412.685  Hydrophilic surface: 125.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.