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PUBCHEM-ZINC05651193

 MMsINC code: MMs03337473
Type: Neutral
Formula: C19H29NO3
SMILES:   O(C)c1cc2C3N(CC(CC)C(O)(C3)CC)CCc2cc1OC
InChI:   InChI=1/C19H29NO3/c1-5-14-12-20-8-7-13-9-17(22-3)18(23-4)10-15(13)16(20)11-19(14,21)6-2/h9-10,14,16,21H,5-8,11-12H2,1-4H3/t14-,16+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.445 g/mol  logS: -3.13677  SlogP: 3.26947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115295  Sterimol/B1: 2.54537  Sterimol/B2: 2.60501  Sterimol/B3: 5.22766
  Sterimol/B4: 8.4227  Sterimol/L: 14.5673 
 
 Surface and Volume Properties
  Accessible surface: 560.26  Positive charged surface: 451.495  Negative charged surface: 108.766  Volume: 328
  Hydrophobic surface: 473.029  Hydrophilic surface: 87.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03337474
PUBCHEM-ZINC05651193