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MAYBRIDGE-ZINC01045412

 MMsINC code: MMs02155983
Type: Neutral
Formula: C13H16N2O7
SMILES:   O1CC(CO)C(O)C1N1C=C(\C=C\C(OC)=O)C(=O)NC1=O
InChI:   InChI=1/C13H16N2O7/c1-21-9(17)3-2-7-4-15(13(20)14-11(7)19)12-10(18)8(5-16)6-22-12/h2-4,8,10,12,16,18H,5-6H2,1H3,(H,14,19,20)/b3-2+/t8-,10-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.278 g/mol  logS: -1.0741  SlogP: -1.523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366125  Sterimol/B1: 3.00634  Sterimol/B2: 3.14644  Sterimol/B3: 3.79234
  Sterimol/B4: 5.07218  Sterimol/L: 18.6128 
 
 Surface and Volume Properties
  Accessible surface: 529.897  Positive charged surface: 373.686  Negative charged surface: 156.211  Volume: 265
  Hydrophobic surface: 290.074  Hydrophilic surface: 239.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.