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CHEMBRIDGE-ZINC04020001

 MMsINC code: MMs00759604
Type: Neutral
Formula: C17H27NO
SMILES:   OC1(CC(N(CC1C)C(C)(C)C)C)c1ccccc1
InChI:   InChI=1/C17H27NO/c1-13-12-18(16(3,4)5)14(2)11-17(13,19)15-9-7-6-8-10-15/h6-10,13-14,19H,11-12H2,1-5H3/t13-,14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -3.11678  SlogP: 3.7145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16878  Sterimol/B1: 2.35908  Sterimol/B2: 3.75431  Sterimol/B3: 3.80805
  Sterimol/B4: 6.13009  Sterimol/L: 14.104 
 
 Surface and Volume Properties
  Accessible surface: 482.931  Positive charged surface: 321.23  Negative charged surface: 161.701  Volume: 284.5
  Hydrophobic surface: 376.494  Hydrophilic surface: 106.437
 
 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


MMs00759605
CHEMBRIDGE-ZINC04020001