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SPECS-ZINC04648810

 MMsINC code: MMs03940592
Type: Neutral
Formula: C22H36O3
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(CC1)C(OCC)=O)CC3)C
InChI:   InChI=1/C22H36O3/c1-4-25-20(24)14-9-11-21(2)15(13-14)5-6-16-17-7-8-19(23)22(17,3)12-10-18(16)21/h14-19,23H,4-13H2,1-3H3/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)=116.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.527 g/mol  logS: -5.97372  SlogP: 4.5693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166394  Sterimol/B1: 2.36074  Sterimol/B2: 3.95414  Sterimol/B3: 4.16353
  Sterimol/B4: 7.12516  Sterimol/L: 16.2089 
 
 Surface and Volume Properties
  Accessible surface: 583.473  Positive charged surface: 450.117  Negative charged surface: 133.356  Volume: 363.125
  Hydrophobic surface: 466.527  Hydrophilic surface: 116.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.