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CHEMBRIDGE-ZINC04011262

 MMsINC code: MMs00759023
Type: Neutral
Formula: C16H25NO
SMILES:   O(C)c1ccc(cc1C)CNC1CCCCC1C
InChI:   InChI=1/C16H25NO/c1-12-6-4-5-7-15(12)17-11-14-8-9-16(18-3)13(2)10-14/h8-10,12,15,17H,4-7,11H2,1-3H3/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.382 g/mol  logS: -3.00914  SlogP: 3.93832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774292  Sterimol/B1: 2.09553  Sterimol/B2: 3.37304  Sterimol/B3: 4.17978
  Sterimol/B4: 6.09068  Sterimol/L: 16.2165 
 
 Surface and Volume Properties
  Accessible surface: 519.963  Positive charged surface: 400.216  Negative charged surface: 119.747  Volume: 274
  Hydrophobic surface: 486.626  Hydrophilic surface: 33.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00759024
CHEMBRIDGE-ZINC04011262