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FDA-ZINC03830366

 MMsINC code: MMs01726157
Type: Neutral
Formula: C22H30O4
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C=C3)C)CCC(O)=O
InChI:   InChI=1/C22H30O4/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/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,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)=129.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.478 g/mol  logS: -4.01898  SlogP: 3.8902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117111  Sterimol/B1: 2.22505  Sterimol/B2: 2.83382  Sterimol/B3: 5.68882
  Sterimol/B4: 5.98627  Sterimol/L: 17.4129 
 
 Surface and Volume Properties
  Accessible surface: 561.747  Positive charged surface: 360.856  Negative charged surface: 200.892  Volume: 349.5
  Hydrophobic surface: 350.273  Hydrophilic surface: 211.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs01726158
FDA-ZINC03830366