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VITASM-ZINC04723065

 MMsINC code: MMs03960414
Type: Neutral
Formula: C24H24N2O4
SMILES:   O(Cc1ccc(cc1)C(O)=O)c1ccc(cc1)\C=C(/C(=O)NC1CCCCC1)\C#N
InChI:   InChI=1/C24H24N2O4/c25-15-20(23(27)26-21-4-2-1-3-5-21)14-17-8-12-22(13-9-17)30-16-18-6-10-19(11-7-18)24(28)29/h6-14,21H,1-5,16H2,(H,26,27)(H,28,29)/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -5.68261  SlogP: 4.58608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425768  Sterimol/B1: 3.03232  Sterimol/B2: 4.27368  Sterimol/B3: 5.48385
  Sterimol/B4: 6.47604  Sterimol/L: 19.2627 
 
 Surface and Volume Properties
  Accessible surface: 724.421  Positive charged surface: 451.217  Negative charged surface: 273.204  Volume: 391.75
  Hydrophobic surface: 530.267  Hydrophilic surface: 194.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs03960415
VITASM-ZINC04723065