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PUBCHEM-ZINC04834244

 MMsINC code: MMs03177580
Type: Neutral
Formula: C18H29NO2
SMILES:   O(CC(O)CN(C)C1CCCCC1)c1cc(C)c(cc1)C
InChI:   InChI=1/C18H29NO2/c1-14-9-10-18(11-15(14)2)21-13-17(20)12-19(3)16-7-5-4-6-8-16/h9-11,16-17,20H,4-8,12-13H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -3.54959  SlogP: 3.30764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344665  Sterimol/B1: 2.82138  Sterimol/B2: 2.94787  Sterimol/B3: 3.99278
  Sterimol/B4: 5.61269  Sterimol/L: 18.2238 
 
 Surface and Volume Properties
  Accessible surface: 590.018  Positive charged surface: 431.487  Negative charged surface: 158.531  Volume: 314.875
  Hydrophobic surface: 543.47  Hydrophilic surface: 46.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03177581
PUBCHEM-ZINC04834244