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PUBCHEM-ZINC03996018

 MMsINC code: MMs03086533
Type: Neutral
Formula: C19H26O3
SMILES:   O(C)c1cc2C3C(C4CCC(O)C4(CC3)C)CCc2cc1O
InChI:   InChI=1/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13-,15+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.414 g/mol  logS: -4.26877  SlogP: 3.61777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225585  Sterimol/B1: 2.89979  Sterimol/B2: 3.05726  Sterimol/B3: 4.9213
  Sterimol/B4: 6.49673  Sterimol/L: 12.8588 
 
 Surface and Volume Properties
  Accessible surface: 507.388  Positive charged surface: 391.876  Negative charged surface: 115.512  Volume: 300.875
  Hydrophobic surface: 394.067  Hydrophilic surface: 113.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.