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NCID-ZINC05924214

 MMsINC code: MMs02511799
Type: Neutral
Formula: C20H24O4
SMILES:   O1C2C=C(CCC(C(C)=C)C(O)c3oc(cc3C)C2C(C)=C)C1=O
InChI:   InChI=1/C20H24O4/c1-10(2)14-7-6-13-9-16(24-20(13)22)17(11(3)4)15-8-12(5)19(23-15)18(14)21/h8-9,14,16-18,21H,1,3,6-7H2,2,4-5H3/t14-,16+,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.408 g/mol  logS: -4.47204  SlogP: 4.21452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238467  Sterimol/B1: 1.98123  Sterimol/B2: 3.96414  Sterimol/B3: 5.09865
  Sterimol/B4: 8.26974  Sterimol/L: 12.5135 
 
 Surface and Volume Properties
  Accessible surface: 508.466  Positive charged surface: 324.596  Negative charged surface: 183.87  Volume: 316.5
  Hydrophobic surface: 379.52  Hydrophilic surface: 128.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.