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IBS-ZINC02094185

 MMsINC code: MMs01783061
Type: Neutral
Formula: C25H25NO5
SMILES:   O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CCC(=O)NCc2ccccc2OC)C1=O
InChI:   InChI=1/C25H25NO5/c1-14-16(3)30-22-12-23-20(11-19(14)22)15(2)18(25(28)31-23)9-10-24(27)26-13-17-7-5-6-8-21(17)29-4/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -6.78487  SlogP: 5.11374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561939  Sterimol/B1: 2.87416  Sterimol/B2: 3.77341  Sterimol/B3: 4.73107
  Sterimol/B4: 7.13627  Sterimol/L: 21.1125 
 
 Surface and Volume Properties
  Accessible surface: 728.994  Positive charged surface: 459.471  Negative charged surface: 263.718  Volume: 402
  Hydrophobic surface: 612.902  Hydrophilic surface: 116.092
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.