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ENAMINE-ZINC03145542

 MMsINC code: MMs01291295
Type: Neutral
Formula: C13H14N2O5
SMILES:   Oc1cc(ccc1O)C1NC(=O)NC(=C)C1C(OC)=O
InChI:   InChI=1/C13H14N2O5/c1-6-10(12(18)20-2)11(15-13(19)14-6)7-3-4-8(16)9(17)5-7/h3-5,10-11,16-17H,1H2,2H3,(H2,14,15,19)/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.264 g/mol  logS: -1.5236  SlogP: 0.8501  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155112  Sterimol/B1: 2.94527  Sterimol/B2: 3.76812  Sterimol/B3: 4.73408
  Sterimol/B4: 5.36322  Sterimol/L: 14.1136 
 
 Surface and Volume Properties
  Accessible surface: 479.124  Positive charged surface: 319.331  Negative charged surface: 159.793  Volume: 241
  Hydrophobic surface: 242.46  Hydrophilic surface: 236.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.