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PUBCHEM-ZINC05424559

 MMsINC code: MMs03266042
Type: Neutral
Formula: C20H28O4
SMILES:   O(C(=O)C1=C2C(CC1(C)C)=CC1(CC(CC2(C1)C(O)=O)(C)C)C)C
InChI:   InChI=1/C20H28O4/c1-17(2)9-19(5)8-12-7-18(3,4)14(15(21)24-6)13(12)20(10-17,11-19)16(22)23/h8H,7,9-11H2,1-6H3,(H,22,23)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=226.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.44 g/mol  logS: -5.26982  SlogP: 4.1133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.393847  Sterimol/B1: 2.49883  Sterimol/B2: 4.01647  Sterimol/B3: 5.40377
  Sterimol/B4: 7.32889  Sterimol/L: 11.8917 
 
 Surface and Volume Properties
  Accessible surface: 521.133  Positive charged surface: 384.783  Negative charged surface: 136.35  Volume: 324.625
  Hydrophobic surface: 370.441  Hydrophilic surface: 150.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03266043
PUBCHEM-ZINC05424559