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PUBCHEM-ZINC06023121

 MMsINC code: MMs03498384
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)=167.265 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: 0.159574  Sterimol/B1: 2.91522  Sterimol/B2: 3.57763  Sterimol/B3: 4.5599
  Sterimol/B4: 5.83881  Sterimol/L: 13.8205 
 
 Surface and Volume Properties
  Accessible surface: 515.599  Positive charged surface: 330.519  Negative charged surface: 185.08  Volume: 322.875
  Hydrophobic surface: 320.252  Hydrophilic surface: 195.347
 
 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


MMs03498385
PUBCHEM-ZINC06023121


MMs03498386
PUBCHEM-ZINC06023121