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IBS-ZINC04089558

 MMsINC code: MMs01880112
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.119 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: 0.0651844  Sterimol/B1: 2.65005  Sterimol/B2: 3.9954  Sterimol/B3: 5.65536
  Sterimol/B4: 6.13127  Sterimol/L: 19.864 
 
 Surface and Volume Properties
  Accessible surface: 686.4  Positive charged surface: 395.407  Negative charged surface: 285.217  Volume: 383
  Hydrophobic surface: 555.634  Hydrophilic surface: 130.766
 
 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.