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ENAMINE-ZINC03441027

 MMsINC code: MMs01444090
Type: Neutral
Formula: C24H28O5
SMILES:   o1c2c(cc(OCC)cc2)c(C)c1C(OCCOc1ccc(cc1)C(C)(C)C)=O
InChI:   InChI=1/C24H28O5/c1-6-26-19-11-12-21-20(15-19)16(2)22(29-21)23(25)28-14-13-27-18-9-7-17(8-10-18)24(3,4)5/h7-12,15H,6,13-14H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.483 g/mol  logS: -7.76722  SlogP: 5.67322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246179  Sterimol/B1: 2.52696  Sterimol/B2: 3.62851  Sterimol/B3: 3.68057
  Sterimol/B4: 8.23501  Sterimol/L: 22.2101 
 
 Surface and Volume Properties
  Accessible surface: 738.785  Positive charged surface: 491.796  Negative charged surface: 241.011  Volume: 396.5
  Hydrophobic surface: 608.883  Hydrophilic surface: 129.902
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.