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PUBCHEM-ZINC06394587

 MMsINC code: MMs03705019
Type: Neutral
Formula: C21H36N2O4
SMILES:   OC1C2(CCC(C2(C)C)C1CC(=O)NC(C(=O)N1CCCCCC1)CO)C
InChI:   InChI=1/C21H36N2O4/c1-20(2)15-8-9-21(20,3)18(26)14(15)12-17(25)22-16(13-24)19(27)23-10-6-4-5-7-11-23/h14-16,18,24,26H,4-13H2,1-3H3,(H,22,25)/t14-,15-,16+,18-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=163.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.529 g/mol  logS: -2.94009  SlogP: 1.6894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074856  Sterimol/B1: 2.39407  Sterimol/B2: 2.76268  Sterimol/B3: 5.32596
  Sterimol/B4: 6.11225  Sterimol/L: 17.5781 
 
 Surface and Volume Properties
  Accessible surface: 628.597  Positive charged surface: 480.986  Negative charged surface: 147.611  Volume: 380.75
  Hydrophobic surface: 457.83  Hydrophilic surface: 170.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.