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IFLAB-ZINC00117883

 MMsINC code: MMs01974216
Type: Tautomer
Formula: C18H20N2O3
SMILES:   O(C(C(=O)N\N=C/c1ccc(OC)cc1)C)c1cc(ccc1)C
InChI:   InChI=1/C18H20N2O3/c1-13-5-4-6-17(11-13)23-14(2)18(21)20-19-12-15-7-9-16(22-3)10-8-15/h4-12,14H,1-3H3,(H,20,21)/b19-12-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -4.46648  SlogP: 2.92122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337587  Sterimol/B1: 2.29922  Sterimol/B2: 4.46903  Sterimol/B3: 4.73618
  Sterimol/B4: 5.44164  Sterimol/L: 17.8911 
 
 Surface and Volume Properties
  Accessible surface: 593.247  Positive charged surface: 375.817  Negative charged surface: 217.43  Volume: 311.125
  Hydrophobic surface: 478.67  Hydrophilic surface: 114.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01974215
IFLAB-ZINC00117883