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NANOSIN-ZINC04256780

 MMsINC code: MMs02204947
Type: Neutral
Formula: C18H31N3O6
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NCC(OC)=O
InChI:   InChI=1/C18H31N3O6/c1-11(2)14(16(24)19-10-13(22)26-6)20-15(23)12-8-7-9-21(12)17(25)27-18(3,4)5/h11-12,14H,7-10H2,1-6H3,(H,19,24)(H,20,23)/t12-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=84.3412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.461 g/mol  logS: -2.75201  SlogP: 0.8159  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0763723  Sterimol/B1: 2.22916  Sterimol/B2: 3.5681  Sterimol/B3: 5.7144
  Sterimol/B4: 7.55687  Sterimol/L: 18.891 
 
 Surface and Volume Properties
  Accessible surface: 689.411  Positive charged surface: 514.019  Negative charged surface: 175.392  Volume: 373.625
  Hydrophobic surface: 481.677  Hydrophilic surface: 207.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.