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CHEMBRIDGE-ZINC04056220

 MMsINC code: MMs00760865
Type: Neutral
Formula: C19H22O5
SMILES:   O1c2cc(OC(C(OC(CC)C)=O)C)ccc2C2=C(CCC2)C1=O
InChI:   InChI=1/C19H22O5/c1-4-11(2)22-18(20)12(3)23-13-8-9-15-14-6-5-7-16(14)19(21)24-17(15)10-13/h8-12H,4-7H2,1-3H3/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.38 g/mol  logS: -5.17348  SlogP: 3.6521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569898  Sterimol/B1: 2.43655  Sterimol/B2: 2.67402  Sterimol/B3: 5.48565
  Sterimol/B4: 6.34878  Sterimol/L: 17.9925 
 
 Surface and Volume Properties
  Accessible surface: 605.346  Positive charged surface: 393.949  Negative charged surface: 211.397  Volume: 319
  Hydrophobic surface: 450.442  Hydrophilic surface: 154.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.