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IBS-ZINC02124280

 MMsINC code: MMs01790977
Type: Ionized
Formula: C23H26NO5-
SMILES:   O(C(C)C)c1ccc(cc1)\C=C(/NC(=O)c1ccc(OCC(C)C)cc1)\C(=O)[O-]
InChI:   InChI=1/C23H27NO5/c1-15(2)14-28-19-11-7-18(8-12-19)22(25)24-21(23(26)27)13-17-5-9-20(10-6-17)29-16(3)4/h5-13,15-16H,14H2,1-4H3,(H,24,25)(H,26,27)/p-1/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.463 g/mol  logS: -5.6125  SlogP: 3.0294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231581  Sterimol/B1: 2.24564  Sterimol/B2: 4.0847  Sterimol/B3: 5.24619
  Sterimol/B4: 5.49149  Sterimol/L: 23.5011 
 
 Surface and Volume Properties
  Accessible surface: 744.968  Positive charged surface: 454.307  Negative charged surface: 290.66  Volume: 395.5
  Hydrophobic surface: 555.549  Hydrophilic surface: 189.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01790974
IBS-ZINC02124280