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PUBCHEM-ZINC05817054

 MMsINC code: MMs03396176
Type: Neutral
Formula: C19H20O5
SMILES:   O1c2c(CC1C(OC(=O)C=C(C)C)(C)C)cc1C=CC(Oc1c2)=O
InChI:   InChI=1/C19H20O5/c1-11(2)7-18(21)24-19(3,4)16-9-13-8-12-5-6-17(20)23-14(12)10-15(13)22-16/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.364 g/mol  logS: -5.22487  SlogP: 3.21027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038012  Sterimol/B1: 2.13991  Sterimol/B2: 4.3074  Sterimol/B3: 4.51027
  Sterimol/B4: 4.51145  Sterimol/L: 18.8805 
 
 Surface and Volume Properties
  Accessible surface: 583.044  Positive charged surface: 349.948  Negative charged surface: 233.095  Volume: 310.5
  Hydrophobic surface: 463.444  Hydrophilic surface: 119.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.