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IBS-ZINC03881601

 MMsINC code: MMs01871333
Type: Neutral
Formula: C10H14N2O5
SMILES:   O1CC(O)C(CO)C1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H14N2O5/c1-5-2-12(10(16)11-8(5)15)9-6(3-13)7(14)4-17-9/h2,6-7,9,13-14H,3-4H2,1H3,(H,11,15,16)/t6-,7+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.231 g/mol  logS: -0.16747  SlogP: -1.2323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222371  Sterimol/B1: 2.41714  Sterimol/B2: 3.6352  Sterimol/B3: 4.23813
  Sterimol/B4: 5.96547  Sterimol/L: 11.9704 
 
 Surface and Volume Properties
  Accessible surface: 419.36  Positive charged surface: 288.845  Negative charged surface: 130.515  Volume: 208.375
  Hydrophobic surface: 204.306  Hydrophilic surface: 215.054
 
 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.