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OAKWOOD-ZINC04244971

 MMsINC code: MMs02549648
Type: Neutral
Formula: C16H17NO2
SMILES:   OC(=O)C(Nc1cc(ccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C16H17NO2/c1-11-6-8-13(9-7-11)15(16(18)19)17-14-5-3-4-12(2)10-14/h3-10,15,17H,1-2H3,(H,18,19)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -3.89292  SlogP: 3.63674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743369  Sterimol/B1: 2.78573  Sterimol/B2: 2.80946  Sterimol/B3: 4.49215
  Sterimol/B4: 6.01702  Sterimol/L: 15.4826 
 
 Surface and Volume Properties
  Accessible surface: 513.32  Positive charged surface: 292.031  Negative charged surface: 221.288  Volume: 260.375
  Hydrophobic surface: 424.987  Hydrophilic surface: 88.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02549649
OAKWOOD-ZINC04244971