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AURORAFEINCHEMIE-ZINC04282968

 MMsINC code: MMs00469218
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2936 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: 0.0683238  Sterimol/B1: 2.47523  Sterimol/B2: 2.68101  Sterimol/B3: 4.36715
  Sterimol/B4: 8.6459  Sterimol/L: 16.8858 
 
 Surface and Volume Properties
  Accessible surface: 626.943  Positive charged surface: 453.475  Negative charged surface: 173.468  Volume: 349
  Hydrophobic surface: 468.798  Hydrophilic surface: 158.145
 
 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:


MMs00469217
AURORAFEINCHEMIE-ZINC04282968