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PEAKDALE-ZINC04229003

 MMsINC code: MMs02615794
Type: Neutral
Formula: C16H25NO4
SMILES:   O=C1N(C(C(CC)C)C(OC)=O)C(=O)CC2(C1)CCCC2
InChI:   InChI=1/C16H25NO4/c1-4-11(2)14(15(20)21-3)17-12(18)9-16(10-13(17)19)7-5-6-8-16/h11,14H,4-10H2,1-3H3/t11-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=62.4092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.379 g/mol  logS: -3.77186  SlogP: 2.2835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114161  Sterimol/B1: 2.53533  Sterimol/B2: 2.81645  Sterimol/B3: 5.01484
  Sterimol/B4: 8.73859  Sterimol/L: 13.3843 
 
 Surface and Volume Properties
  Accessible surface: 517.84  Positive charged surface: 374.774  Negative charged surface: 143.066  Volume: 291.75
  Hydrophobic surface: 412.743  Hydrophilic surface: 105.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.