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CHEMBRIDGE-ZINC01121524

 MMsINC code: MMs00664672
Type: Neutral
Formula: C21H26O5
SMILES:   O1c2c(ccc(OCC=C(C)C)c2C)C(C)=C(CCC(OCC)=O)C1=O
InChI:   InChI=1/C21H26O5/c1-6-24-19(22)10-8-17-14(4)16-7-9-18(25-12-11-13(2)3)15(5)20(16)26-21(17)23/h7,9,11H,6,8,10,12H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.434 g/mol  logS: -4.97809  SlogP: 4.37582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0297482  Sterimol/B1: 2.24493  Sterimol/B2: 3.91043  Sterimol/B3: 5.08872
  Sterimol/B4: 5.16422  Sterimol/L: 22.4188 
 
 Surface and Volume Properties
  Accessible surface: 674.813  Positive charged surface: 442.675  Negative charged surface: 232.137  Volume: 360.25
  Hydrophobic surface: 543.64  Hydrophilic surface: 131.173
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.