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PUBCHEM-ZINC05857573

 MMsINC code: MMs03420541
Type: Neutral
Formula: C22H32O4
SMILES:   O(C(=O)C)C1CCC2(C(CCC(=C)C2CCC(C=C)=C)C1(C(O)=O)C)C
InChI:   InChI=1/C22H32O4/c1-7-14(2)8-10-17-15(3)9-11-18-21(17,5)13-12-19(26-16(4)23)22(18,6)20(24)25/h7,17-19H,1-3,8-13H2,4-6H3,(H,24,25)/t17-,18-,19-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.494 g/mol  logS: -6.20894  SlogP: 4.9139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299114  Sterimol/B1: 2.3649  Sterimol/B2: 4.00849  Sterimol/B3: 4.81625
  Sterimol/B4: 10.02  Sterimol/L: 12.1339 
 
 Surface and Volume Properties
  Accessible surface: 595.239  Positive charged surface: 357.238  Negative charged surface: 238.001  Volume: 367.125
  Hydrophobic surface: 391.455  Hydrophilic surface: 203.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03420542
PUBCHEM-ZINC05857573