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IBS-ZINC02092825

 MMsINC code: MMs01782740
Type: Neutral
Formula: C24H23NO5
SMILES:   O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)NCc2ccccc2OC)C1=O
InChI:   InChI=1/C24H23NO5/c1-14-13-29-21-11-22-19(10-18(14)21)15(2)17(24(27)30-22)8-9-23(26)25-12-16-6-4-5-7-20(16)28-3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.45 g/mol  logS: -6.47148  SlogP: 4.80532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057618  Sterimol/B1: 2.84466  Sterimol/B2: 3.17421  Sterimol/B3: 5.11806
  Sterimol/B4: 7.13744  Sterimol/L: 20.0455 
 
 Surface and Volume Properties
  Accessible surface: 702.981  Positive charged surface: 430.801  Negative charged surface: 266.374  Volume: 387.625
  Hydrophobic surface: 584.875  Hydrophilic surface: 118.106
 
 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.