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MICROSOURCE-ZINC03872425

MMsINC code: MMs02188149

Type: Neutral
Formula: C11H16N2O5
SMILES:   O1CC(O)C(CO)C1N1C=C(CC)C(=O)NC1=O
InChI:   InChI=1/C11H16N2O5/c1-2-6-3-13(11(17)12-9(6)16)10-7(4-14)8(15)5-18-10/h3,7-8,10,14-15H,2,4-5H2,1H3,(H,12,16,17)/t7-,8-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=14.2726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.258 g/mol  logS: -0.68269  SlogP: -0.8422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985759  Sterimol/B1: 2.23093  Sterimol/B2: 3.25305  Sterimol/B3: 4.41174
  Sterimol/B4: 5.9261  Sterimol/L: 12.2803 
 
 Surface and Volume Properties
  Accessible surface: 446.501  Positive charged surface: 313.634  Negative charged surface: 132.867  Volume: 225.125
  Hydrophobic surface: 213.636  Hydrophilic surface: 232.865
 
 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.