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IBS-ZINC02117850

 MMsINC code: MMs01789248
Type: Neutral
Formula: C19H26O2
SMILES:   O(C)c1cc2CCC3C4CCC(O)C4(CCC3c2cc1)C
InChI:   InChI=1/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15-,16+,17-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.415 g/mol  logS: -4.63072  SlogP: 3.91217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209911  Sterimol/B1: 3.27596  Sterimol/B2: 3.40506  Sterimol/B3: 5.22786
  Sterimol/B4: 5.73682  Sterimol/L: 13.931 
 
 Surface and Volume Properties
  Accessible surface: 496.461  Positive charged surface: 379.587  Negative charged surface: 116.874  Volume: 295.375
  Hydrophobic surface: 430.591  Hydrophilic surface: 65.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.