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PUBCHEM-ZINC02510542

 MMsINC code: MMs02890971
Type: Ionized
Formula: C16H15N2O2-
SMILES:   O=C([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)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.308 g/mol  logS: -2.60593  SlogP: 1.80152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365671  Sterimol/B1: 2.47706  Sterimol/B2: 3.7279  Sterimol/B3: 5.01461
  Sterimol/B4: 7.41113  Sterimol/L: 13.3356 
 
 Surface and Volume Properties
  Accessible surface: 489.862  Positive charged surface: 246.582  Negative charged surface: 243.281  Volume: 267.625
  Hydrophobic surface: 329.74  Hydrophilic surface: 160.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02890970
PUBCHEM-ZINC02510542