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IBS-ZINC02132389

 MMsINC code: MMs01793222
Type: Neutral
Formula: C22H32O4
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(CO)=C
InChI:   InChI=1/C22H32O4/c1-13(12-23)22(26)9-7-17-16-5-4-14-10-15(24)6-8-20(14,2)19(16)18(25)11-21(17,22)3/h10,16-19,23,25-26H,1,4-9,11-12H2,2-3H3/t16-,17-,18+,19+,20-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=363.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.494 g/mol  logS: -3.10924  SlogP: 2.7687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.25939  Sterimol/B1: 2.71663  Sterimol/B2: 4.86063  Sterimol/B3: 5.41309
  Sterimol/B4: 5.60967  Sterimol/L: 13.1678 
 
 Surface and Volume Properties
  Accessible surface: 510.016  Positive charged surface: 352.122  Negative charged surface: 157.894  Volume: 341.25
  Hydrophobic surface: 329.368  Hydrophilic surface: 180.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.