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IBS-ZINC04089556

 MMsINC code: MMs01880111
Type: Neutral
Formula: C24H23NO5
SMILES:   O1c2c(c3occ(c3c(c2)C)C)C(C)=C(CC(=O)NCC(O)c2ccccc2)C1=O
InChI:   InChI=1/C24H23NO5/c1-13-9-19-22(23-21(13)14(2)12-29-23)15(3)17(24(28)30-19)10-20(27)25-11-18(26)16-7-5-4-6-8-16/h4-9,12,18,26H,10-11H2,1-3H3,(H,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.45 g/mol  logS: -6.81056  SlogP: 4.07754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064204  Sterimol/B1: 2.48713  Sterimol/B2: 4.15467  Sterimol/B3: 5.7921
  Sterimol/B4: 5.94775  Sterimol/L: 19.7853 
 
 Surface and Volume Properties
  Accessible surface: 686.779  Positive charged surface: 396.24  Negative charged surface: 284.763  Volume: 385.25
  Hydrophobic surface: 558.131  Hydrophilic surface: 128.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.