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ASINEX-ZINC02052720

 MMsINC code: MMs00261158
Type: Neutral
Formula: C25H30O3
SMILES:   O(CCCC)c1ccc(cc1)\C=C\C(=O)\C=C\c1ccc(OCCCC)cc1
InChI:   InChI=1/C25H30O3/c1-3-5-19-27-24-15-9-21(10-16-24)7-13-23(26)14-8-22-11-17-25(18-12-22)28-20-6-4-2/h7-18H,3-6,19-20H2,1-2H3/b13-7+,14-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.512 g/mol  logS: -6.65849  SlogP: 6.3401  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00477639  Sterimol/B1: 2.37489  Sterimol/B2: 2.37653  Sterimol/B3: 2.57411
  Sterimol/B4: 9.94549  Sterimol/L: 23.9517 
 
 Surface and Volume Properties
  Accessible surface: 778.675  Positive charged surface: 493.259  Negative charged surface: 285.416  Volume: 408.375
  Hydrophobic surface: 684.772  Hydrophilic surface: 93.903
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.