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NCID-ZINC01721258

 MMsINC code: MMs02346108
Type: Neutral
Formula: C16H16N2O2
SMILES:   O1c2c3c(CCC(CC#N)C3(CC1)C#N)ccc2OC
InChI:   InChI=1/C16H16N2O2/c1-19-13-5-3-11-2-4-12(6-8-17)16(10-18)7-9-20-15(13)14(11)16/h3,5,12H,2,4,6-7,9H2,1H3/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -3.34593  SlogP: 2.71514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108519  Sterimol/B1: 3.2607  Sterimol/B2: 4.77613  Sterimol/B3: 5.17069
  Sterimol/B4: 5.17662  Sterimol/L: 14.4416 
 
 Surface and Volume Properties
  Accessible surface: 471.196  Positive charged surface: 314.859  Negative charged surface: 156.337  Volume: 259.625
  Hydrophobic surface: 336.47  Hydrophilic surface: 134.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.