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ENAMINE-ZINC04205303

 MMsINC code: MMs01533633
Type: Neutral
Formula: C17H27NO3
SMILES:   OC(=O)C(NC(=O)C12CC3CC(C1)CC(C2)C3)CCCC
InChI:   InChI=1/C17H27NO3/c1-2-3-4-14(15(19)20)18-16(21)17-8-11-5-12(9-17)7-13(6-11)10-17/h11-14H,2-10H2,1H3,(H,18,21)(H,19,20)/t11-,12+,13-,14-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=44.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -4.71624  SlogP: 2.9624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115402  Sterimol/B1: 2.01894  Sterimol/B2: 3.69944  Sterimol/B3: 4.00142
  Sterimol/B4: 8.75596  Sterimol/L: 13.7435 
 
 Surface and Volume Properties
  Accessible surface: 534.088  Positive charged surface: 403.883  Negative charged surface: 130.205  Volume: 295.25
  Hydrophobic surface: 403.987  Hydrophilic surface: 130.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01533634
ENAMINE-ZINC04205303