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ENAMINE-ZINC02278056

 MMsINC code: MMs01249192
Type: Neutral
Formula: C25H30O4
SMILES:   O1c2c(C(=CC1=O)c1ccccc1)c(OCCCCC)cc(OCCCCC)c2
InChI:   InChI=1/C25H30O4/c1-3-5-10-14-27-20-16-22(28-15-11-6-4-2)25-21(19-12-8-7-9-13-19)18-24(26)29-23(25)17-20/h7-9,12-13,16-18H,3-6,10-11,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.511 g/mol  logS: -7.76809  SlogP: 5.99259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263401  Sterimol/B1: 3.29473  Sterimol/B2: 3.51647  Sterimol/B3: 5.57126
  Sterimol/B4: 8.92814  Sterimol/L: 19.2125 
 
 Surface and Volume Properties
  Accessible surface: 723.661  Positive charged surface: 508.467  Negative charged surface: 215.195  Volume: 406.375
  Hydrophobic surface: 604.073  Hydrophilic surface: 119.588
 
 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.