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PUBCHEM-ZINC06521236

 MMsINC code: MMs03779641
Type: Neutral
Formula: C12H14N2O5
SMILES:   O1C(C=CC1N1C=C(C)C(=O)NC1=O)COC(=O)C
InChI:   InChI=1/C12H14N2O5/c1-7-5-14(12(17)13-11(7)16)10-4-3-9(19-10)6-18-8(2)15/h3-5,9-10H,6H2,1-2H3,(H,13,16,17)/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.253 g/mol  logS: -1.41757  SlogP: 0.2862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150162  Sterimol/B1: 2.53351  Sterimol/B2: 3.69133  Sterimol/B3: 4.5372
  Sterimol/B4: 6.39287  Sterimol/L: 12.7842 
 
 Surface and Volume Properties
  Accessible surface: 456.705  Positive charged surface: 278.151  Negative charged surface: 178.554  Volume: 233.5
  Hydrophobic surface: 283.505  Hydrophilic surface: 173.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.