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PUBCHEM-ZINC05353303

 MMsINC code: MMs03246075
Type: Neutral
Formula: C18H27NO2
SMILES:   O(CC(O)CNC(C)(C)C)c1ccccc1C=1CCCC=1
InChI:   InChI=1/C18H27NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-8,10-11,15,19-20H,4-5,9,12-13H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -3.52506  SlogP: 3.3817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608779  Sterimol/B1: 2.37133  Sterimol/B2: 4.8727  Sterimol/B3: 5.43033
  Sterimol/B4: 5.66322  Sterimol/L: 15.8616 
 
 Surface and Volume Properties
  Accessible surface: 596.535  Positive charged surface: 418.949  Negative charged surface: 177.586  Volume: 311.75
  Hydrophobic surface: 477.525  Hydrophilic surface: 119.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03246076
PUBCHEM-ZINC05353303