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PUBCHEM-ZINC03752659

MMsINC code: MMs03070380

Type: Neutral
Formula: C23H25NO4
SMILES:   O(C1CCCCC1)c1cc2c([nH]c(-c3ccccc3OC)c2CC(O)=O)cc1
InChI:   InChI=1/C23H25NO4/c1-27-21-10-6-5-9-17(21)23-19(14-22(25)26)18-13-16(11-12-20(18)24-23)28-15-7-3-2-4-8-15/h5-6,9-13,15,24H,2-4,7-8,14H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.3339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -5.67273  SlogP: 5.18207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119055  Sterimol/B1: 2.31959  Sterimol/B2: 3.50513  Sterimol/B3: 7.10681
  Sterimol/B4: 7.33398  Sterimol/L: 17.0853 
 
 Surface and Volume Properties
  Accessible surface: 653.447  Positive charged surface: 450.294  Negative charged surface: 199.858  Volume: 371.5
  Hydrophobic surface: 543.121  Hydrophilic surface: 110.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03070381
PUBCHEM-ZINC03752659