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PUBCHEM-ZINC04320068

 MMsINC code: MMs03113484
Type: Neutral
Formula: C25H23NO4
SMILES:   O=C1N(CCC(C)C)C(=O)c2c1cc(cc2)C(OCc1c2c(ccc1)cccc2)=O
InChI:   InChI=1/C25H23NO4/c1-16(2)12-13-26-23(27)21-11-10-18(14-22(21)24(26)28)25(29)30-15-19-8-5-7-17-6-3-4-9-20(17)19/h3-11,14,16H,12-13,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -7.52166  SlogP: 5.1053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163985  Sterimol/B1: 2.7614  Sterimol/B2: 4.099  Sterimol/B3: 4.11215
  Sterimol/B4: 5.36281  Sterimol/L: 22.7356 
 
 Surface and Volume Properties
  Accessible surface: 694.345  Positive charged surface: 391.516  Negative charged surface: 293.145  Volume: 388.125
  Hydrophobic surface: 537.375  Hydrophilic surface: 156.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.