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PUBCHEM-ZINC06763661

 MMsINC code: MMs03857173
Type: Neutral
Formula: C21H36N2O4
SMILES:   OC1C2(CCC(C2(C)C)C1CC(=O)NC(C(=O)NC1CCCCC1)CO)C
InChI:   InChI=1/C21H36N2O4/c1-20(2)15-9-10-21(20,3)18(26)14(15)11-17(25)23-16(12-24)19(27)22-13-7-5-4-6-8-13/h13-16,18,24,26H,4-12H2,1-3H3,(H,22,27)(H,23,25)/t14-,15+,16+,18-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=121.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.529 g/mol  logS: -3.5613  SlogP: 1.7357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506098  Sterimol/B1: 2.35267  Sterimol/B2: 3.66555  Sterimol/B3: 4.9735
  Sterimol/B4: 5.99451  Sterimol/L: 19.5119 
 
 Surface and Volume Properties
  Accessible surface: 661.336  Positive charged surface: 508.385  Negative charged surface: 152.951  Volume: 384.375
  Hydrophobic surface: 472.583  Hydrophilic surface: 188.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.