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CHEMBLOCK-ZINC01424187

 MMsINC code: MMs00520046
Type: Neutral
Formula: C25H25NO5
SMILES:   O1C(C(O)(N(CCc2ccccc2)C1=O)c1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C25H25NO5/c1-29-21-12-8-19(9-13-21)23-25(28,20-10-14-22(30-2)15-11-20)26(24(27)31-23)17-16-18-6-4-3-5-7-18/h3-15,23,28H,16-17H2,1-2H3/t23-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -5.20213  SlogP: 4.69207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146108  Sterimol/B1: 2.80443  Sterimol/B2: 3.19637  Sterimol/B3: 6.10573
  Sterimol/B4: 11.8843  Sterimol/L: 16.9505 
 
 Surface and Volume Properties
  Accessible surface: 695.778  Positive charged surface: 447.943  Negative charged surface: 247.835  Volume: 407
  Hydrophobic surface: 609.795  Hydrophilic surface: 85.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.