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CHEMBLOCK-ZINC00717643

MMsINC code: MMs00508113

Type: Neutral
Formula: C25H25NO5
SMILES:   O(CCn1c2c(cc(O)c3c2cccc3)c(C(OCC)=O)c1C)c1cc(OC)ccc1
InChI:   InChI=1/C25H25NO5/c1-4-30-25(28)23-16(2)26(12-13-31-18-9-7-8-17(14-18)29-3)24-20-11-6-5-10-19(20)22(27)15-21(23)24/h5-11,14-15,27H,4,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=124.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -6.00215  SlogP: 5.33922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06168  Sterimol/B1: 2.32878  Sterimol/B2: 3.14413  Sterimol/B3: 4.84423
  Sterimol/B4: 9.93842  Sterimol/L: 20.5926 
 
 Surface and Volume Properties
  Accessible surface: 727.126  Positive charged surface: 458.061  Negative charged surface: 253.949  Volume: 406.625
  Hydrophobic surface: 606.202  Hydrophilic surface: 120.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.