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AURORAFEINCHEMIE-ZINC00037831

 MMsINC code: MMs00445550
Type: Neutral
Formula: C13H14N2O2
SMILES:   OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)C
InChI:   InChI=1/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)/t7-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -2.07512  SlogP: 1.92327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717007  Sterimol/B1: 2.24158  Sterimol/B2: 2.26769  Sterimol/B3: 3.94579
  Sterimol/B4: 6.52952  Sterimol/L: 12.8146 
 
 Surface and Volume Properties
  Accessible surface: 432.505  Positive charged surface: 263.873  Negative charged surface: 162.869  Volume: 221.25
  Hydrophobic surface: 275.36  Hydrophilic surface: 157.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.