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NCID-ZINC05782627

 MMsINC code: MMs02497464
Type: Neutral
Formula: C21H33NO3
SMILES:   OC1C2=C(C)C(=O)C=CC2(CCC1C(C(=O)NCCCCCC)C)C
InChI:   InChI=1/C21H33NO3/c1-5-6-7-8-13-22-20(25)14(2)16-9-11-21(4)12-10-17(23)15(3)18(21)19(16)24/h10,12,14,16,19,24H,5-9,11,13H2,1-4H3,(H,22,25)/t14-,16-,19-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=93.7155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.499 g/mol  logS: -4.45113  SlogP: 3.5516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0896346  Sterimol/B1: 3.63379  Sterimol/B2: 4.81402  Sterimol/B3: 5.51967
  Sterimol/B4: 5.65494  Sterimol/L: 18.7716 
 
 Surface and Volume Properties
  Accessible surface: 633.937  Positive charged surface: 444.824  Negative charged surface: 189.113  Volume: 364.625
  Hydrophobic surface: 474.169  Hydrophilic surface: 159.768
 
 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.