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PUBCHEM-ZINC06023124

 MMsINC code: MMs03498393
Type: Neutral
Formula: C20H28O4
SMILES:   OC1C2C(CCCC2(C2=C(C1)C(=O)C(C(C)C)C(=O)C2=O)C)(C)C
InChI:   InChI=1/C20H28O4/c1-10(2)13-15(22)11-9-12(21)18-19(3,4)7-6-8-20(18,5)14(11)17(24)16(13)23/h10,12-13,18,21H,6-9H2,1-5H3/t12-,13-,18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.44 g/mol  logS: -5.47552  SlogP: 2.8733  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150008  Sterimol/B1: 3.37828  Sterimol/B2: 3.62072  Sterimol/B3: 4.57766
  Sterimol/B4: 5.94178  Sterimol/L: 13.8928 
 
 Surface and Volume Properties
  Accessible surface: 522.969  Positive charged surface: 334.871  Negative charged surface: 188.098  Volume: 323.5
  Hydrophobic surface: 322.061  Hydrophilic surface: 200.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03498394
PUBCHEM-ZINC06023124


MMs03498395
PUBCHEM-ZINC06023124