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PUBCHEM-ZINC02042234

 MMsINC code: MMs02863448
Type: Neutral
Formula: C16H23NO3
SMILES:   OC1(CCN(CC1)CC)C(C(OC)=O)c1ccccc1
InChI:   InChI=1/C16H23NO3/c1-3-17-11-9-16(19,10-12-17)14(15(18)20-2)13-7-5-4-6-8-13/h4-8,14,19H,3,9-12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -2.27758  SlogP: 1.79  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118061  Sterimol/B1: 3.32562  Sterimol/B2: 4.37408  Sterimol/B3: 4.4903
  Sterimol/B4: 6.38857  Sterimol/L: 13.9644 
 
 Surface and Volume Properties
  Accessible surface: 517.364  Positive charged surface: 396.263  Negative charged surface: 121.101  Volume: 279.875
  Hydrophobic surface: 454.919  Hydrophilic surface: 62.445
 
 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


MMs02863449
PUBCHEM-ZINC02042234