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PUBCHEM-ZINC03757299

 MMsINC code: MMs03071862
Type: Neutral
Formula: C16H19NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C(CC)C)CC
InChI:   InChI=1/C16H19NO2/c1-4-10(3)11-6-7-15-13(8-11)14(16(18)19)9-12(5-2)17-15/h6-10H,4-5H2,1-3H3,(H,18,19)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -4.47756  SlogP: 4.00887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597163  Sterimol/B1: 2.73189  Sterimol/B2: 3.43263  Sterimol/B3: 3.78485
  Sterimol/B4: 7.74774  Sterimol/L: 14.9985 
 
 Surface and Volume Properties
  Accessible surface: 506.269  Positive charged surface: 331.342  Negative charged surface: 169.656  Volume: 263.375
  Hydrophobic surface: 341.625  Hydrophilic surface: 164.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03071863
PUBCHEM-ZINC03757299