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BACHEM-ZINC02517111

 MMsINC code: MMs00483311
Type: Neutral
Formula: C23H25NO6
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)C(NC(OC(C)(C)C)=O)CC(O)=O
InChI:   InChI=1/C23H25NO6/c1-23(2,3)30-22(28)24-19(12-20(25)26)21(27)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.454 g/mol  logS: -5.3602  SlogP: 3.7101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374612  Sterimol/B1: 3.53698  Sterimol/B2: 3.60593  Sterimol/B3: 3.91804
  Sterimol/B4: 9.47044  Sterimol/L: 17.4155 
 
 Surface and Volume Properties
  Accessible surface: 700.291  Positive charged surface: 417.828  Negative charged surface: 272.037  Volume: 390.25
  Hydrophobic surface: 494.325  Hydrophilic surface: 205.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00483312
BACHEM-ZINC02517111