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ASINEX-ZINC04987327

 MMsINC code: MMs00423767
Type: Neutral
Formula: C23H23NO4
SMILES:   O(C)c1cc(ccc1O)C1C2=C(NC(=O)C1)CC(CC2=O)c1ccc(cc1)C
InChI:   InChI=1/C23H23NO4/c1-13-3-5-14(6-4-13)16-9-18-23(20(26)10-16)17(12-22(27)24-18)15-7-8-19(25)21(11-15)28-2/h3-8,11,16-17,25H,9-10,12H2,1-2H3,(H,24,27)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.44 g/mol  logS: -4.18907  SlogP: 3.71352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11987  Sterimol/B1: 3.45181  Sterimol/B2: 4.49281  Sterimol/B3: 4.57237
  Sterimol/B4: 6.64551  Sterimol/L: 17.4579 
 
 Surface and Volume Properties
  Accessible surface: 630.155  Positive charged surface: 407.936  Negative charged surface: 222.219  Volume: 357.625
  Hydrophobic surface: 482.443  Hydrophilic surface: 147.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.