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CHEMBRIDGE-ZINC01194987

 MMsINC code: MMs00685419
Type: Neutral
Formula: C23H26O2
SMILES:   O=C1CCCCC1C(CC(=O)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C23H26O2/c1-2-17-12-14-19(15-13-17)23(25)16-21(18-8-4-3-5-9-18)20-10-6-7-11-22(20)24/h3-5,8-9,12-15,20-21H,2,6-7,10-11,16H2,1H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.459 g/mol  logS: -5.30213  SlogP: 5.36487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722296  Sterimol/B1: 3.19037  Sterimol/B2: 4.21652  Sterimol/B3: 4.53663
  Sterimol/B4: 8.11444  Sterimol/L: 17.0691 
 
 Surface and Volume Properties
  Accessible surface: 616.277  Positive charged surface: 401.977  Negative charged surface: 214.299  Volume: 352.5
  Hydrophobic surface: 555.699  Hydrophilic surface: 60.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.