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PUBCHEM-ZINC05276617

 MMsINC code: MMs03230479
Type: Neutral
Formula: C19H30O3
SMILES:   OC1CCC2C3C(C4(C(CC(O)CC4)=CC3)C)C(O)CC12C
InChI:   InChI=1/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h3,12-17,20-22H,4-10H2,1-2H3/t12-,13-,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)=116.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -1.95862  SlogP: 2.6418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138756  Sterimol/B1: 2.22045  Sterimol/B2: 4.06318  Sterimol/B3: 5.51523
  Sterimol/B4: 5.75966  Sterimol/L: 14.2153 
 
 Surface and Volume Properties
  Accessible surface: 501.853  Positive charged surface: 384.118  Negative charged surface: 117.735  Volume: 309.5
  Hydrophobic surface: 337.207  Hydrophilic surface: 164.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.