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PUBCHEM-ZINC02510542

 MMsINC code: MMs02890970
Type: Neutral
Formula: C16H16N2O2
SMILES:   OC(=O)CC(n1c(ccc1C)C)c1ccc(cc1)C#N
InChI:   InChI=1/C16H16N2O2/c1-11-3-4-12(2)18(11)15(9-16(19)20)14-7-5-13(10-17)6-8-14/h3-8,15H,9H2,1-2H3,(H,19,20)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -2.34548  SlogP: 3.13622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.347072  Sterimol/B1: 2.13239  Sterimol/B2: 2.53838  Sterimol/B3: 6.74892
  Sterimol/B4: 7.06125  Sterimol/L: 13.2097 
 
 Surface and Volume Properties
  Accessible surface: 484.314  Positive charged surface: 276.902  Negative charged surface: 207.411  Volume: 263.625
  Hydrophobic surface: 329.626  Hydrophilic surface: 154.688
 
 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


MMs02890971
PUBCHEM-ZINC02510542