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AURORAFEINCHEMIE-ZINC03851378

 MMsINC code: MMs00457372
Type: Neutral
Formula: C21H36O4
SMILES:   O(C=O)C1(CCC2C(CCCC2(C)C)(C)C1CCC(CC(O)=O)C)C
InChI:   InChI=1/C21H36O4/c1-15(13-18(23)24)7-8-17-20(4)11-6-10-19(2,3)16(20)9-12-21(17,5)25-14-22/h14-17H,6-13H2,1-5H3,(H,23,24)/t15-,16-,17+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.515 g/mol  logS: -6.38414  SlogP: 5.0517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102902  Sterimol/B1: 2.94475  Sterimol/B2: 3.18712  Sterimol/B3: 3.83342
  Sterimol/B4: 8.04178  Sterimol/L: 16.83 
 
 Surface and Volume Properties
  Accessible surface: 583.282  Positive charged surface: 388.649  Negative charged surface: 194.633  Volume: 363.5
  Hydrophobic surface: 352.237  Hydrophilic surface: 231.045
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00457373
AURORAFEINCHEMIE-ZINC03851378