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PUBCHEM-ZINC01257457

 MMsINC code: MMs02791675
Type: Neutral
Formula: C16H17NO2
SMILES:   OC(=O)CCc1ccc(cc1)-c1cc(NC)ccc1
InChI:   InChI=1/C16H17NO2/c1-17-15-4-2-3-14(11-15)13-8-5-12(6-9-13)7-10-16(18)19/h2-6,8-9,11,17H,7,10H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -3.52051  SlogP: 3.41247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248464  Sterimol/B1: 2.45535  Sterimol/B2: 3.0489  Sterimol/B3: 3.09624
  Sterimol/B4: 5.77707  Sterimol/L: 17.3446 
 
 Surface and Volume Properties
  Accessible surface: 515.231  Positive charged surface: 318.578  Negative charged surface: 185.282  Volume: 259.625
  Hydrophobic surface: 392.151  Hydrophilic surface: 123.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02791676
PUBCHEM-ZINC01257457