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IBS-ZINC03136289

 MMsINC code: MMs01870560
Type: Ionized
Formula: C18H23N2O5-
SMILES:   O(C)c1ccc(cc1)\C=C(/NC(=O)C)\C(=O)NCCCCCC(=O)[O-]
InChI:   InChI=1/C18H24N2O5/c1-13(21)20-16(12-14-7-9-15(25-2)10-8-14)18(24)19-11-5-3-4-6-17(22)23/h7-10,12H,3-6,11H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)/p-1/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.391 g/mol  logS: -3.07621  SlogP: 0.5987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100219  Sterimol/B1: 2.34435  Sterimol/B2: 3.80166  Sterimol/B3: 4.15675
  Sterimol/B4: 13.1928  Sterimol/L: 16.29 
 
 Surface and Volume Properties
  Accessible surface: 657.954  Positive charged surface: 442.911  Negative charged surface: 215.043  Volume: 339.625
  Hydrophobic surface: 469.191  Hydrophilic surface: 188.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01870559
IBS-ZINC03136289