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CHEMBRIDGE-ZINC04104277

 MMsINC code: MMs00761665
Type: Neutral
Formula: C18H21NO
SMILES:   OC1CC(NC(C1)c1ccccc1)(C)c1ccccc1
InChI:   InChI=1/C18H21NO/c1-18(15-10-6-3-7-11-15)13-16(20)12-17(19-18)14-8-4-2-5-9-14/h2-11,16-17,19-20H,12-13H2,1H3/t16-,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.372 g/mol  logS: -3.57033  SlogP: 3.7944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228614  Sterimol/B1: 2.36797  Sterimol/B2: 2.55915  Sterimol/B3: 6.08423
  Sterimol/B4: 6.84692  Sterimol/L: 13.6358 
 
 Surface and Volume Properties
  Accessible surface: 490.577  Positive charged surface: 321.066  Negative charged surface: 169.511  Volume: 280.5
  Hydrophobic surface: 439.062  Hydrophilic surface: 51.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00761666
CHEMBRIDGE-ZINC04104277