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PUBCHEM-ZINC04215000

 MMsINC code: MMs03102084
Type: Neutral
Formula: C17H25NO2
SMILES:   O(C(=O)CC)C1(CCN(CC1CC)C)c1ccccc1
InChI:   InChI=1/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -3.143  SlogP: 3.5083  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204759  Sterimol/B1: 2.46293  Sterimol/B2: 3.91769  Sterimol/B3: 4.68548
  Sterimol/B4: 6.98328  Sterimol/L: 11.9537 
 
 Surface and Volume Properties
  Accessible surface: 518.134  Positive charged surface: 383.595  Negative charged surface: 134.539  Volume: 291.125
  Hydrophobic surface: 463.311  Hydrophilic surface: 54.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03102085
PUBCHEM-ZINC04215000