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PUBCHEM-ZINC01997782

 MMsINC code: MMs02840375
Type: Neutral
Formula: C17H25NO2
SMILES:   O(C(=O)c1ccccc1)CCC(N1CCC(CC1)C)C
InChI:   InChI=1/C17H25NO2/c1-14-8-11-18(12-9-14)15(2)10-13-20-17(19)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -3.46285  SlogP: 3.3539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792677  Sterimol/B1: 2.16473  Sterimol/B2: 3.16321  Sterimol/B3: 4.0608
  Sterimol/B4: 8.02884  Sterimol/L: 16.6923 
 
 Surface and Volume Properties
  Accessible surface: 556.673  Positive charged surface: 382.571  Negative charged surface: 174.102  Volume: 295.375
  Hydrophobic surface: 479.895  Hydrophilic surface: 76.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02840376
PUBCHEM-ZINC01997782