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PUBCHEM-ZINC05132572

 MMsINC code: MMs03207528
Type: Neutral
Formula: C20H26O4
SMILES:   o1cc(c2c1CC1C(C)(C(CCC1=O)C)C2OC(=O)\C(=C/C)\C)C
InChI:   InChI=1/C20H26O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-15(21)8-7-13(4)20(14,18)5/h6,10,13-14,18H,7-9H2,1-5H3/b11-6-/t13-,14-,18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.424 g/mol  logS: -4.02155  SlogP: 4.41159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226916  Sterimol/B1: 2.15774  Sterimol/B2: 2.98439  Sterimol/B3: 5.61114
  Sterimol/B4: 7.70668  Sterimol/L: 13.1505 
 
 Surface and Volume Properties
  Accessible surface: 524.831  Positive charged surface: 318.414  Negative charged surface: 206.417  Volume: 328.375
  Hydrophobic surface: 431.297  Hydrophilic surface: 93.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.