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CHEMDIV-ZINC04743714

 MMsINC code: MMs00946666
Type: Neutral
Formula: C24H27NO6
SMILES:   O1c2c(ccc(OC)c2)C(C)=C(CCC(=O)NCCc2cc(OC)c(OC)cc2)C1=O
InChI:   InChI=1/C24H27NO6/c1-15-18-7-6-17(28-2)14-21(18)31-24(27)19(15)8-10-23(26)25-12-11-16-5-9-20(29-3)22(13-16)30-4/h5-7,9,13-14H,8,10-12H2,1-4H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.481 g/mol  logS: -5.02791  SlogP: 3.54397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202014  Sterimol/B1: 2.39949  Sterimol/B2: 2.5642  Sterimol/B3: 4.33213
  Sterimol/B4: 7.08395  Sterimol/L: 24.7959 
 
 Surface and Volume Properties
  Accessible surface: 746.256  Positive charged surface: 534.082  Negative charged surface: 212.174  Volume: 410.125
  Hydrophobic surface: 615.593  Hydrophilic surface: 130.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.