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PUBCHEM-ZINC05275881

 MMsINC code: MMs03230132
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)=114.761 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: 0.159143  Sterimol/B1: 2.3597  Sterimol/B2: 2.88199  Sterimol/B3: 4.5342
  Sterimol/B4: 6.09058  Sterimol/L: 13.9463 
 
 Surface and Volume Properties
  Accessible surface: 496.887  Positive charged surface: 364.297  Negative charged surface: 132.59  Volume: 307.375
  Hydrophobic surface: 344.289  Hydrophilic surface: 152.598
 
 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.