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PUBCHEM-ZINC06491324

 MMsINC code: MMs03764958
Type: Neutral
Formula: C22H34O4
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CCC(O)=O
InChI:   InChI=1/C22H34O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3,15-18,23,26H,4-13H2,1-2H3,(H,24,25)/t15-,16-,17+,18-,20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.51 g/mol  logS: -3.69626  SlogP: 3.906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136501  Sterimol/B1: 2.45116  Sterimol/B2: 4.10843  Sterimol/B3: 4.56914
  Sterimol/B4: 5.5331  Sterimol/L: 16.6871 
 
 Surface and Volume Properties
  Accessible surface: 571.305  Positive charged surface: 411.684  Negative charged surface: 159.622  Volume: 360.125
  Hydrophobic surface: 364.824  Hydrophilic surface: 206.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs03764959
PUBCHEM-ZINC06491324