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PUBCHEM-ZINC03814421

 MMsINC code: MMs03077009
Type: Neutral
Formula: C19H26O3
SMILES:   OC1CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(=O)CC12C
InChI:   InChI=1/C19H26O3/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/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.414 g/mol  logS: -2.70015  SlogP: 3.0582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134297  Sterimol/B1: 2.00998  Sterimol/B2: 3.64014  Sterimol/B3: 5.02287
  Sterimol/B4: 5.37353  Sterimol/L: 14.2507 
 
 Surface and Volume Properties
  Accessible surface: 481.908  Positive charged surface: 331.066  Negative charged surface: 150.842  Volume: 298.875
  Hydrophobic surface: 348.242  Hydrophilic surface: 133.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.