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PUBCHEM-ZINC04592256

 MMsINC code: MMs03139045
Type: Neutral
Formula: C23H31NO6
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCC(O)COc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H31NO6/c1-23(2,3)16-7-9-18(10-8-16)30-14-17(25)13-24-22(26)15-11-19(27-4)21(29-6)20(12-15)28-5/h7-12,17,25H,13-14H2,1-6H3,(H,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.502 g/mol  logS: -5.34391  SlogP: 3.1796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172989  Sterimol/B1: 2.33611  Sterimol/B2: 4.9139  Sterimol/B3: 5.6383
  Sterimol/B4: 5.67748  Sterimol/L: 22.8681 
 
 Surface and Volume Properties
  Accessible surface: 757.845  Positive charged surface: 567.33  Negative charged surface: 190.516  Volume: 415.625
  Hydrophobic surface: 597.077  Hydrophilic surface: 160.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.