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PUBCHEM-ZINC01256606

 MMsINC code: MMs02791347
Type: Neutral
Formula: C16H17NO2
SMILES:   OC(=O)CCc1ccc(cc1)-c1ccccc1NC
InChI:   InChI=1/C16H17NO2/c1-17-15-5-3-2-4-14(15)13-9-6-12(7-10-13)8-11-16(18)19/h2-7,9-10,17H,8,11H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3449 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: 0.0444362  Sterimol/B1: 2.45131  Sterimol/B2: 3.12562  Sterimol/B3: 3.14644
  Sterimol/B4: 7.53747  Sterimol/L: 16.2216 
 
 Surface and Volume Properties
  Accessible surface: 509.186  Positive charged surface: 325.227  Negative charged surface: 180.067  Volume: 261
  Hydrophobic surface: 401.76  Hydrophilic surface: 107.426
 
 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


MMs02791348
PUBCHEM-ZINC01256606