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PUBCHEM-ZINC01078611

 MMsINC code: MMs02765515
Type: Neutral
Formula: C11H16N2O5
SMILES:   O1C(CO)C(O)CC1N1C=C(CC)C(=O)NC1=O
InChI:   InChI=1/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17)/t7-,8+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.258 g/mol  logS: -0.80813  SlogP: -0.6997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807055  Sterimol/B1: 2.9041  Sterimol/B2: 3.14503  Sterimol/B3: 3.59973
  Sterimol/B4: 6.42311  Sterimol/L: 12.3261 
 
 Surface and Volume Properties
  Accessible surface: 462.488  Positive charged surface: 322.825  Negative charged surface: 139.663  Volume: 226.375
  Hydrophobic surface: 228.795  Hydrophilic surface: 233.693
 
 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.