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PUBCHEM-ZINC06038044

 MMsINC code: MMs03508139
Type: Neutral
Formula: C22H36O4
SMILES:   OC1CCC2(C(CC(O)C34C2CCC(C3)C(C4)C)C1(COC(=O)C)C)C
InChI:   InChI=1/C22H36O4/c1-13-10-22-11-15(13)5-6-16(22)20(3)8-7-18(24)21(4,12-26-14(2)23)17(20)9-19(22)25/h13,15-19,24-25H,5-12H2,1-4H3/t13-,15-,16-,17-,18+,19-,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.526 g/mol  logS: -4.94251  SlogP: 3.5401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121606  Sterimol/B1: 2.61592  Sterimol/B2: 2.84645  Sterimol/B3: 4.90974
  Sterimol/B4: 6.41178  Sterimol/L: 16.7339 
 
 Surface and Volume Properties
  Accessible surface: 575.82  Positive charged surface: 423.053  Negative charged surface: 152.767  Volume: 370
  Hydrophobic surface: 424.261  Hydrophilic surface: 151.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.