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PUBCHEM-ZINC05167169

 MMsINC code: MMs03219431
Type: Neutral
Formula: C21H32O3
SMILES:   OC1C2C(C3CCC(C(=O)C)C3(C1)C)CCC1CC(=O)CCC12C
InChI:   InChI=1/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-19,24H,4-11H2,1-3H3/t13-,15+,16-,17+,18+,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -4.12658  SlogP: 3.7742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191694  Sterimol/B1: 2.53991  Sterimol/B2: 3.60897  Sterimol/B3: 4.51693
  Sterimol/B4: 6.32048  Sterimol/L: 14.0757 
 
 Surface and Volume Properties
  Accessible surface: 519.438  Positive charged surface: 358.442  Negative charged surface: 160.996  Volume: 334.875
  Hydrophobic surface: 403.605  Hydrophilic surface: 115.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.