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OTAVA-ZINC01923746

 MMsINC code: MMs02567890
Type: Neutral
Formula: C23H21NO4
SMILES:   O1c2c(cc(C)c(c2)C)C(=O)C(OCc2c(noc2C)C)=C1c1ccccc1
InChI:   InChI=1/C23H21NO4/c1-13-10-18-20(11-14(13)2)27-22(17-8-6-5-7-9-17)23(21(18)25)26-12-19-15(3)24-28-16(19)4/h5-11H,12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.424 g/mol  logS: -6.62377  SlogP: 5.33538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0416594  Sterimol/B1: 2.88951  Sterimol/B2: 3.62486  Sterimol/B3: 4.77735
  Sterimol/B4: 7.80096  Sterimol/L: 15.7003 
 
 Surface and Volume Properties
  Accessible surface: 612.254  Positive charged surface: 357.329  Negative charged surface: 254.925  Volume: 363.25
  Hydrophobic surface: 553.392  Hydrophilic surface: 58.862
 
 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.