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CHEMBRIDGE-ZINC02884780

 MMsINC code: MMs00735324
Type: Neutral
Formula: C24H21NO4
SMILES:   O(CC#C)c1c(cc(cc1OCC)\C=C(\C#N)/c1ccc(cc1)C(O)=O)CC=C
InChI:   InChI=1/C24H21NO4/c1-4-7-20-13-17(15-22(28-6-3)23(20)29-12-5-2)14-21(16-25)18-8-10-19(11-9-18)24(26)27/h2,4,8-11,13-15H,1,6-7,12H2,3H3,(H,26,27)/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.435 g/mol  logS: -6.4933  SlogP: 4.58816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261047  Sterimol/B1: 4.18113  Sterimol/B2: 5.5207  Sterimol/B3: 6.63521
  Sterimol/B4: 8.81691  Sterimol/L: 14.7218 
 
 Surface and Volume Properties
  Accessible surface: 681.552  Positive charged surface: 377.746  Negative charged surface: 303.805  Volume: 387
  Hydrophobic surface: 415.809  Hydrophilic surface: 265.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00735325
CHEMBRIDGE-ZINC02884780