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PUBCHEM-ZINC05276621

 MMsINC code: MMs03230482
Type: Neutral
Formula: C19H30O3
SMILES:   OC1CC2(CC(=O)C3C(C2C1)CCC1CC(O)CCC13C)C
InChI:   InChI=1/C19H30O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,17+,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -3.20195  SlogP: 2.9299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133955  Sterimol/B1: 1.98542  Sterimol/B2: 4.32708  Sterimol/B3: 4.68969
  Sterimol/B4: 5.59203  Sterimol/L: 14.7651 
 
 Surface and Volume Properties
  Accessible surface: 500.333  Positive charged surface: 369.911  Negative charged surface: 130.422  Volume: 308.125
  Hydrophobic surface: 347.692  Hydrophilic surface: 152.641
 
 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.