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PUBCHEM-ZINC04114994

 MMsINC code: MMs03092536
Type: Tautomer
Formula: C24H27NO5
SMILES:   O(CC)c1cc(ccc1)C\1N(CCCOC)C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C
InChI:   InChI=1/C24H27NO5/c1-4-30-19-8-5-7-18(15-19)21-20(22(26)17-11-9-16(2)10-12-17)23(27)24(28)25(21)13-6-14-29-3/h5,7-12,15,21,26H,4,6,13-14H2,1-3H3/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -5.05852  SlogP: 3.94742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.243151  Sterimol/B1: 2.14972  Sterimol/B2: 5.31876  Sterimol/B3: 5.41781
  Sterimol/B4: 10.2995  Sterimol/L: 15.4734 
 
 Surface and Volume Properties
  Accessible surface: 673.485  Positive charged surface: 465.669  Negative charged surface: 207.816  Volume: 400.5
  Hydrophobic surface: 522.235  Hydrophilic surface: 151.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03092532
PUBCHEM-ZINC04114994