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IBS-ZINC00135546

 MMsINC code: MMs01730537
Type: Neutral
Formula: C14H16N2O3
SMILES:   o1c(ccc1COc1cc(cc(c1)C)C)C(=O)NN
InChI:   InChI=1/C14H16N2O3/c1-9-5-10(2)7-12(6-9)18-8-11-3-4-13(19-11)14(17)16-15/h3-7H,8,15H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -4.28754  SlogP: 2.34534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924634  Sterimol/B1: 2.31524  Sterimol/B2: 3.16275  Sterimol/B3: 5.32995
  Sterimol/B4: 7.23348  Sterimol/L: 15.5414 
 
 Surface and Volume Properties
  Accessible surface: 529.247  Positive charged surface: 324.866  Negative charged surface: 204.381  Volume: 253
  Hydrophobic surface: 371.95  Hydrophilic surface: 157.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.