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PUBCHEM-ZINC05750926

 MMsINC code: MMs03370457
Type: Neutral
Formula: C19H30O2
SMILES:   OC1(CCC2C3C(C4C(CC(=O)CC4)CC3)CCC12C)C
InChI:   InChI=1/C19H30O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.447 g/mol  logS: -4.3586  SlogP: 3.9591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146622  Sterimol/B1: 2.19156  Sterimol/B2: 2.94676  Sterimol/B3: 5.24186
  Sterimol/B4: 5.56729  Sterimol/L: 14.1365 
 
 Surface and Volume Properties
  Accessible surface: 492.692  Positive charged surface: 362.093  Negative charged surface: 130.6  Volume: 303.25
  Hydrophobic surface: 381.007  Hydrophilic surface: 111.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.