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CHEMBLOCK-ZINC00099994

 MMsINC code: MMs00497669
Type: Tautomer
Formula: C17H20N2O4
SMILES:   OC1(CC2=NNC(=O)C2C(C1C(OC)=O)c1ccc(cc1)C)C
InChI:   InChI=1/C17H20N2O4/c1-9-4-6-10(7-5-9)12-13-11(18-19-15(13)20)8-17(2,22)14(12)16(21)23-3/h4-7,12-14,22H,8H2,1-3H3,(H,19,20)/t12-,13+,14-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=72.6491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -2.7044  SlogP: 1.12452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147224  Sterimol/B1: 3.40798  Sterimol/B2: 4.06694  Sterimol/B3: 5.82002
  Sterimol/B4: 6.36335  Sterimol/L: 13.1119 
 
 Surface and Volume Properties
  Accessible surface: 521.345  Positive charged surface: 354.934  Negative charged surface: 166.41  Volume: 296.125
  Hydrophobic surface: 350.581  Hydrophilic surface: 170.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00497668
CHEMBLOCK-ZINC00099994