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PUBCHEM-ZINC06441867

 MMsINC code: MMs03731671
Type: Neutral
Formula: C15H20O4
SMILES:   O1CC(=O)C(C2CC(/C(=C\C(O)=O)/C)=C(CC12)C)C
InChI:   InChI=1/C15H20O4/c1-8-4-14-12(10(3)13(16)7-19-14)6-11(8)9(2)5-15(17)18/h5,10,12,14H,4,6-7H2,1-3H3,(H,17,18)/b9-5+/t10-,12+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -1.96394  SlogP: 2.3478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184183  Sterimol/B1: 2.05045  Sterimol/B2: 2.54218  Sterimol/B3: 5.13111
  Sterimol/B4: 6.91577  Sterimol/L: 12.9002 
 
 Surface and Volume Properties
  Accessible surface: 473.052  Positive charged surface: 333.714  Negative charged surface: 139.338  Volume: 256.375
  Hydrophobic surface: 324.493  Hydrophilic surface: 148.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03731672
PUBCHEM-ZINC06441867