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CHEMDIV-ZINC05058719

 MMsINC code: MMs00985907
Type: Neutral
Formula: C16H25NO3
SMILES:   O1C2(CCC(CC2)C)C(C(=O)NC(CC)C)=C(C)C1=O
InChI:   InChI=1/C16H25NO3/c1-5-11(3)17-14(18)13-12(4)15(19)20-16(13)8-6-10(2)7-9-16/h10-11H,5-9H2,1-4H3,(H,17,18)/t10-,11-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=28.7827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -3.69503  SlogP: 2.7233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25847  Sterimol/B1: 2.07465  Sterimol/B2: 4.24036  Sterimol/B3: 5.51595
  Sterimol/B4: 6.99381  Sterimol/L: 11.8807 
 
 Surface and Volume Properties
  Accessible surface: 500.046  Positive charged surface: 346.804  Negative charged surface: 153.242  Volume: 285.5
  Hydrophobic surface: 377.155  Hydrophilic surface: 122.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.