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PUBCHEM-ZINC05275801

 MMsINC code: MMs03230068
Type: Neutral
Formula: C19H30O3
SMILES:   OC1C2C3CCC(=O)C3(CCC2C2(C(C1)CC(O)CC2)C)C
InChI:   InChI=1/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,17+,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -2.8885  SlogP: 2.9299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176582  Sterimol/B1: 2.3712  Sterimol/B2: 2.58654  Sterimol/B3: 4.61805
  Sterimol/B4: 7.01221  Sterimol/L: 13.3204 
 
 Surface and Volume Properties
  Accessible surface: 489.924  Positive charged surface: 364.432  Negative charged surface: 125.493  Volume: 307.875
  Hydrophobic surface: 347.644  Hydrophilic surface: 142.28
 
 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: no related molecules available.