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CHEMDIV-ZINC05032137

 MMsINC code: MMs00980796
Type: Neutral
Formula: C24H21NO4
SMILES:   O1C(Cc2c(ccc(c2)C(=O)Nc2ccccc2OCC)C1=O)c1ccccc1
InChI:   InChI=1/C24H21NO4/c1-2-28-21-11-7-6-10-20(21)25-23(26)17-12-13-19-18(14-17)15-22(29-24(19)27)16-8-4-3-5-9-16/h3-14,22H,2,15H2,1H3,(H,25,26)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.435 g/mol  logS: -6.06596  SlogP: 4.88727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258922  Sterimol/B1: 2.34742  Sterimol/B2: 3.27284  Sterimol/B3: 3.77129
  Sterimol/B4: 8.68715  Sterimol/L: 19.8178 
 
 Surface and Volume Properties
  Accessible surface: 686.433  Positive charged surface: 401.94  Negative charged surface: 284.493  Volume: 373.625
  Hydrophobic surface: 570.614  Hydrophilic surface: 115.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.