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CHEMBLOCK-ZINC04721755

 MMsINC code: MMs00573461
Type: Tautomer
Formula: C14H16N2O3
SMILES:   O(C)c1ccc(cc1)C1C=2C(=O)NC(NC=2O)(C1)C
InChI:   InChI=1/C14H16N2O3/c1-14-7-10(8-3-5-9(19-2)6-4-8)11(12(17)15-14)13(18)16-14/h3-6,10,15,17H,7H2,1-2H3,(H,16,18)/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.41243  SlogP: 1.3877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126851  Sterimol/B1: 2.21968  Sterimol/B2: 2.80653  Sterimol/B3: 5.21157
  Sterimol/B4: 5.92122  Sterimol/L: 14.3099 
 
 Surface and Volume Properties
  Accessible surface: 476.544  Positive charged surface: 313.905  Negative charged surface: 162.639  Volume: 245.125
  Hydrophobic surface: 317.024  Hydrophilic surface: 159.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00573460
CHEMBLOCK-ZINC04721755