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PUBCHEM-ZINC05447561

 MMsINC code: MMs03272413
Type: Neutral
Formula: C12H18N2O5
SMILES:   O1C(CO)C(O)CC1N1C=C(C(C)C)C(=O)NC1=O
InChI:   InChI=1/C12H18N2O5/c1-6(2)7-4-14(12(18)13-11(7)17)10-3-8(16)9(5-15)19-10/h4,6,8-10,15-16H,3,5H2,1-2H3,(H,13,17,18)/t8-,9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.285 g/mol  logS: -1.32335  SlogP: -0.4537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12313  Sterimol/B1: 2.17175  Sterimol/B2: 4.08114  Sterimol/B3: 4.90739
  Sterimol/B4: 6.36653  Sterimol/L: 12.0822 
 
 Surface and Volume Properties
  Accessible surface: 469.573  Positive charged surface: 330.828  Negative charged surface: 138.745  Volume: 243.875
  Hydrophobic surface: 226.058  Hydrophilic surface: 243.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.