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AURORAFEINCHEMIE-ZINC04731324

 MMsINC code: MMs00470692
Type: Neutral
Formula: C22H34O4
SMILES:   O(C(=O)C)C1CC23C(CCC1(C2)C)C1(C(CC3)C(CCC1)(C(O)=O)C)C
InChI:   InChI=1/C22H34O4/c1-14(23)26-17-12-22-11-7-15-20(3,8-5-9-21(15,4)18(24)25)16(22)6-10-19(17,2)13-22/h15-17H,5-13H2,1-4H3,(H,24,25)/t15-,16-,17-,19-,20+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.51 g/mol  logS: -5.5388  SlogP: 4.8057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167678  Sterimol/B1: 2.2425  Sterimol/B2: 3.21893  Sterimol/B3: 4.79918
  Sterimol/B4: 6.95915  Sterimol/L: 14.9493 
 
 Surface and Volume Properties
  Accessible surface: 567.726  Positive charged surface: 404.031  Negative charged surface: 163.696  Volume: 362.625
  Hydrophobic surface: 428.058  Hydrophilic surface: 139.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00470693
AURORAFEINCHEMIE-ZINC04731324