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ENAMINE-ZINC06378225

 MMsINC code: MMs01662593
Type: Neutral
Formula: C18H27NO
SMILES:   OC(CN1CC2(CC(CC1C2)(C)C)C)c1ccccc1
InChI:   InChI=1/C18H27NO/c1-17(2)9-15-10-18(3,12-17)13-19(15)11-16(20)14-7-5-4-6-8-14/h4-8,15-16,20H,9-13H2,1-3H3/t15-,16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.42 g/mol  logS: -3.46709  SlogP: 3.7161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162627  Sterimol/B1: 2.28591  Sterimol/B2: 3.44816  Sterimol/B3: 4.50338
  Sterimol/B4: 6.96194  Sterimol/L: 13.9624 
 
 Surface and Volume Properties
  Accessible surface: 516.332  Positive charged surface: 351.169  Negative charged surface: 165.163  Volume: 298.875
  Hydrophobic surface: 429.268  Hydrophilic surface: 87.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01662594
ENAMINE-ZINC06378225