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PUBCHEM-ZINC02109197

 MMsINC code: MMs02873010
Type: Neutral
Formula: C15H25NO3
SMILES:   OC(=O)C1CC(C)=C(CC1C(=O)NCCCCC)C
InChI:   InChI=1/C15H25NO3/c1-4-5-6-7-16-14(17)12-8-10(2)11(3)9-13(12)15(18)19/h12-13H,4-9H2,1-3H3,(H,16,17)(H,18,19)/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=22.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.369 g/mol  logS: -1.91063  SlogP: 2.74  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959371  Sterimol/B1: 3.61553  Sterimol/B2: 3.72128  Sterimol/B3: 4.44814
  Sterimol/B4: 6.54102  Sterimol/L: 16.0093 
 
 Surface and Volume Properties
  Accessible surface: 535.358  Positive charged surface: 401.343  Negative charged surface: 134.014  Volume: 278.25
  Hydrophobic surface: 410.646  Hydrophilic surface: 124.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02873011
PUBCHEM-ZINC02109197