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PUBCHEM-ZINC06094625

 MMsINC code: MMs03540733
Type: Neutral
Formula: C26H26O
SMILES:   OC1CCCCC1c1c2CCCCc2c2c3c1ccc1c3c(cc2)ccc1
InChI:   InChI=1/C26H26O/c27-23-11-4-3-10-21(23)25-19-9-2-1-8-18(19)20-14-12-16-6-5-7-17-13-15-22(25)26(20)24(16)17/h5-7,12-15,21,23,27H,1-4,8-11H2/t21-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.493 g/mol  logS: -9.32268  SlogP: 6.48124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103676  Sterimol/B1: 3.00528  Sterimol/B2: 3.8021  Sterimol/B3: 4.42015
  Sterimol/B4: 9.91879  Sterimol/L: 14.2439 
 
 Surface and Volume Properties
  Accessible surface: 583.13  Positive charged surface: 378.684  Negative charged surface: 172.153  Volume: 360
  Hydrophobic surface: 544.576  Hydrophilic surface: 38.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.