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IBS-ZINC04090008

 MMsINC code: MMs01880291
Type: Neutral
Formula: C25H25NO5
SMILES:   O1c2c(c3oc(C)c(c3c(c2)C)C)C(C)=C(CC(=O)NCc2ccc(OC)cc2)C1=O
InChI:   InChI=1/C25H25NO5/c1-13-10-20-23(24-22(13)14(2)16(4)30-24)15(3)19(25(28)31-20)11-21(27)26-12-17-6-8-18(29-5)9-7-17/h6-10H,11-12H2,1-5H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -7.37687  SlogP: 5.03206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220949  Sterimol/B1: 2.72852  Sterimol/B2: 3.08973  Sterimol/B3: 3.95358
  Sterimol/B4: 7.56923  Sterimol/L: 21.9197 
 
 Surface and Volume Properties
  Accessible surface: 720.335  Positive charged surface: 459.399  Negative charged surface: 254.879  Volume: 402.75
  Hydrophobic surface: 614.039  Hydrophilic surface: 106.296
 
 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.