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PUBCHEM-ZINC06412278

 MMsINC code: MMs03715476
Type: Neutral
Formula: C20H34O2
SMILES:   OC1=C(C)C2(C(CC1=O)C(CCC(CC)C)(C)C(CC2)C)C
InChI:   InChI=1/C20H34O2/c1-7-13(2)8-10-19(5)14(3)9-11-20(6)15(4)18(22)16(21)12-17(19)20/h13-14,17,22H,7-12H2,1-6H3/t13-,14+,17+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.49 g/mol  logS: -6.82901  SlogP: 5.6762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.235193  Sterimol/B1: 3.00122  Sterimol/B2: 4.96809  Sterimol/B3: 5.24502
  Sterimol/B4: 6.35278  Sterimol/L: 13.2962 
 
 Surface and Volume Properties
  Accessible surface: 535.915  Positive charged surface: 366.49  Negative charged surface: 169.425  Volume: 335
  Hydrophobic surface: 374.171  Hydrophilic surface: 161.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03715477
PUBCHEM-ZINC06412278