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NCID-ZINC05807748

 MMsINC code: MMs02498034
Type: Neutral
Formula: C17H25NO3
SMILES:   OC1C2=C(C)C(=O)C=CC2(CCC1C(C(=O)NCC)C)C
InChI:   InChI=1/C17H25NO3/c1-5-18-16(21)10(2)12-6-8-17(4)9-7-13(19)11(3)14(17)15(12)20/h7,9-10,12,15,20H,5-6,8H2,1-4H3,(H,18,21)/t10-,12+,15-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=87.1997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.7037  SlogP: 1.9912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0738252  Sterimol/B1: 2.99335  Sterimol/B2: 3.8924  Sterimol/B3: 4.22123
  Sterimol/B4: 4.6487  Sterimol/L: 16.0403 
 
 Surface and Volume Properties
  Accessible surface: 526.683  Positive charged surface: 350.53  Negative charged surface: 176.153  Volume: 295.875
  Hydrophobic surface: 369.362  Hydrophilic surface: 157.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.