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SIAL-ZINC04831175

 MMsINC code: MMs03926428
Type: Neutral
Formula: C22H34O4
SMILES:   O(C(=O)C)C1CC2CCC3C4CCC(C(O)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H34O4/c1-13(23)26-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(20(24)25)22(17,3)11-9-18(16)21/h14-19H,4-12H2,1-3H3,(H,24,25)/t14-,15+,16+,17-,18+,19-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.51 g/mol  logS: -6.47915  SlogP: 4.6616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164904  Sterimol/B1: 3.69918  Sterimol/B2: 3.70333  Sterimol/B3: 4.9745
  Sterimol/B4: 5.07258  Sterimol/L: 16.8848 
 
 Surface and Volume Properties
  Accessible surface: 566.605  Positive charged surface: 396.948  Negative charged surface: 169.657  Volume: 361
  Hydrophobic surface: 426.125  Hydrophilic surface: 140.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs03926429
SIAL-ZINC04831175