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ASINEX-ZINC04256171

 MMsINC code: MMs00321924
Type: Neutral
Formula: C18H31N3O6
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(O)=O
InChI:   InChI=1/C18H31N3O6/c1-11(2)9-12(15(24)19-10-14(22)23)20-16(25)13-7-6-8-21(13)17(26)27-18(3,4)5/h11-13H,6-10H2,1-5H3,(H,19,24)(H,20,25)(H,22,23)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.461 g/mol  logS: -3.16835  SlogP: 1.1176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674936  Sterimol/B1: 2.2707  Sterimol/B2: 3.16795  Sterimol/B3: 4.78178
  Sterimol/B4: 8.61836  Sterimol/L: 18.4937 
 
 Surface and Volume Properties
  Accessible surface: 683.538  Positive charged surface: 485.755  Negative charged surface: 197.783  Volume: 370.25
  Hydrophobic surface: 427.694  Hydrophilic surface: 255.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00321925
ASINEX-ZINC04256171