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NCID-ZINC04983465

 MMsINC code: MMs02423767
Type: Neutral
Formula: C20H37N3O6
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NCC(OC)=O
InChI:   InChI=1/C20H37N3O6/c1-12(2)9-14(17(25)21-11-16(24)28-8)22-18(26)15(10-13(3)4)23-19(27)29-20(5,6)7/h12-15H,9-11H2,1-8H3,(H,21,25)(H,22,26)(H,23,27)/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=102.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.531 g/mol  logS: -4.69371  SlogP: 1.7459  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0791181  Sterimol/B1: 2.1992  Sterimol/B2: 2.46145  Sterimol/B3: 6.53575
  Sterimol/B4: 7.96349  Sterimol/L: 20.9973 
 
 Surface and Volume Properties
  Accessible surface: 739.317  Positive charged surface: 532.097  Negative charged surface: 207.22  Volume: 414.625
  Hydrophobic surface: 474.709  Hydrophilic surface: 264.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.