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SPECS-ZINC04651531

 MMsINC code: MMs03941099
Type: Neutral
Formula: C17H29NO3
SMILES:   OC(=O)C1CC(C)=C(CC1C(=O)NC(CCCCC)C)C
InChI:   InChI=1/C17H29NO3/c1-5-6-7-8-13(4)18-16(19)14-9-11(2)12(3)10-15(14)17(20)21/h13-15H,5-10H2,1-4H3,(H,18,19)(H,20,21)/t13-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=27.6923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.423 g/mol  logS: -2.75306  SlogP: 3.5186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561336  Sterimol/B1: 2.86158  Sterimol/B2: 2.94427  Sterimol/B3: 3.70417
  Sterimol/B4: 8.07788  Sterimol/L: 15.6663 
 
 Surface and Volume Properties
  Accessible surface: 586.797  Positive charged surface: 427.38  Negative charged surface: 159.417  Volume: 314.125
  Hydrophobic surface: 438.598  Hydrophilic surface: 148.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03941100
SPECS-ZINC04651531