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PUBCHEM-ZINC05275547

 MMsINC code: MMs03229952
Type: Neutral
Formula: C19H28O3
SMILES:   OC1CC2(CC(=O)C3C(C2C1)CCC1CC(=O)CCC13C)C
InChI:   InChI=1/C19H28O3/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/h11,13-15,17,21H,3-10H2,1-2H3/t11-,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)=111.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.43 g/mol  logS: -3.09614  SlogP: 3.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174901  Sterimol/B1: 2.55863  Sterimol/B2: 2.91133  Sterimol/B3: 4.71614
  Sterimol/B4: 6.0652  Sterimol/L: 13.2629 
 
 Surface and Volume Properties
  Accessible surface: 485.112  Positive charged surface: 335.018  Negative charged surface: 150.094  Volume: 300.75
  Hydrophobic surface: 344.501  Hydrophilic surface: 140.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.