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IBS-ZINC02145620

 MMsINC code: MMs01794988
Type: Neutral
Formula: C24H25NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(C(C)C)C(O)=O)c2)C(C)=C(Cc2ccccc2)C1=O
InChI:   InChI=1/C24H25NO6/c1-14(2)22(23(27)28)25-21(26)13-30-17-9-10-18-15(3)19(24(29)31-20(18)12-17)11-16-7-5-4-6-8-16/h4-10,12,14,22H,11,13H2,1-3H3,(H,25,26)(H,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.465 g/mol  logS: -5.8899  SlogP: 3.22597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469194  Sterimol/B1: 2.23956  Sterimol/B2: 4.38549  Sterimol/B3: 4.70531
  Sterimol/B4: 6.72742  Sterimol/L: 20.9417 
 
 Surface and Volume Properties
  Accessible surface: 708.546  Positive charged surface: 418.102  Negative charged surface: 290.444  Volume: 400.125
  Hydrophobic surface: 498.378  Hydrophilic surface: 210.168
 
 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


MMs01794989
IBS-ZINC02145620