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IBS-ZINC02340704

 MMsINC code: MMs01837216
Type: Ionized
Formula: C18H29N2O5-
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)NCC1CCC(CC1)C(=O)[O-]
InChI:   InChI=1/C18H30N2O5/c1-18(2,3)25-17(24)20-10-4-5-14(20)15(21)19-11-12-6-8-13(9-7-12)16(22)23/h12-14H,4-11H2,1-3H3,(H,19,21)(H,22,23)/p-1/t12-,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.439 g/mol  logS: -2.48554  SlogP: 1.0584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707129  Sterimol/B1: 2.26768  Sterimol/B2: 2.57225  Sterimol/B3: 4.89466
  Sterimol/B4: 8.33301  Sterimol/L: 17.5449 
 
 Surface and Volume Properties
  Accessible surface: 645.081  Positive charged surface: 464.337  Negative charged surface: 180.743  Volume: 348
  Hydrophobic surface: 467.352  Hydrophilic surface: 177.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01837215
IBS-ZINC02340704