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IBS-ZINC02108237

 MMsINC code: MMs01786944
Type: Neutral
Formula: C23H23NO6
SMILES:   O1c2c(ccc(OC)c2C)C(C)=C(CCC(=O)NC(C(O)=O)c2ccccc2)C1=O
InChI:   InChI=1/C23H23NO6/c1-13-16-9-11-18(29-3)14(2)21(16)30-23(28)17(13)10-12-19(25)24-20(22(26)27)15-7-5-4-6-8-15/h4-9,11,20H,10,12H2,1-3H3,(H,24,25)(H,26,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -5.02199  SlogP: 3.51392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639776  Sterimol/B1: 2.45894  Sterimol/B2: 3.18515  Sterimol/B3: 5.94195
  Sterimol/B4: 6.66566  Sterimol/L: 20.3259 
 
 Surface and Volume Properties
  Accessible surface: 691.129  Positive charged surface: 424.987  Negative charged surface: 266.142  Volume: 383.25
  Hydrophobic surface: 524.865  Hydrophilic surface: 166.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs01786945
IBS-ZINC02108237