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IBS-ZINC04087844

 MMsINC code: MMs01879864
Type: Neutral
Formula: C24H23NO5
SMILES:   O1c2c(cc3c(occ3C)c2)C(C)=C(CC(=O)NCCc2ccc(OC)cc2)C1=O
InChI:   InChI=1/C24H23NO5/c1-14-13-29-21-12-22-19(10-18(14)21)15(2)20(24(27)30-22)11-23(26)25-9-8-16-4-6-17(28-3)7-5-16/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.45 g/mol  logS: -6.65103  SlogP: 4.19129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549611  Sterimol/B1: 2.39953  Sterimol/B2: 3.40842  Sterimol/B3: 4.97919
  Sterimol/B4: 8.02607  Sterimol/L: 21.4489 
 
 Surface and Volume Properties
  Accessible surface: 705.384  Positive charged surface: 441.154  Negative charged surface: 258.424  Volume: 382.875
  Hydrophobic surface: 591.747  Hydrophilic surface: 113.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.