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NCID-ZINC05023897

 MMsINC code: MMs02429426
Type: Neutral
Formula: C12H16N2O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(CC=C)C(=O)NC1=O
InChI:   InChI=1/C12H16N2O6/c1-2-3-6-4-14(12(19)13-10(6)18)11-9(17)8(16)7(5-15)20-11/h2,4,7-9,11,15-17H,1,3,5H2,(H,13,18,19)/t7-,8+,9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.268 g/mol  logS: -0.88629  SlogP: -1.5628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151539  Sterimol/B1: 2.47842  Sterimol/B2: 3.28248  Sterimol/B3: 4.31683
  Sterimol/B4: 7.08342  Sterimol/L: 12.289 
 
 Surface and Volume Properties
  Accessible surface: 478.008  Positive charged surface: 318.571  Negative charged surface: 159.437  Volume: 243.375
  Hydrophobic surface: 190.22  Hydrophilic surface: 287.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.