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NCID-ZINC05785075

 MMsINC code: MMs02497627
Type: Neutral
Formula: C18H27NO3
SMILES:   OC1C2=C(C)C(=O)C=CC2(CCC1C(C(=O)NCCC)C)C
InChI:   InChI=1/C18H27NO3/c1-5-10-19-17(22)11(2)13-6-8-18(4)9-7-14(20)12(3)15(18)16(13)21/h7,9,11,13,16,21H,5-6,8,10H2,1-4H3,(H,19,22)/t11-,13-,16+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=87.1564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -2.90547  SlogP: 2.3813  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0720715  Sterimol/B1: 3.40717  Sterimol/B2: 3.94317  Sterimol/B3: 4.17323
  Sterimol/B4: 6.19972  Sterimol/L: 16.5715 
 
 Surface and Volume Properties
  Accessible surface: 556.495  Positive charged surface: 374.215  Negative charged surface: 182.279  Volume: 310.25
  Hydrophobic surface: 396.661  Hydrophilic surface: 159.834
 
 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.