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NCID-ZINC01742292

 MMsINC code: MMs02359736
Type: Neutral
Formula: C5H9NO5
SMILES:   OC(CC(N)C(O)=O)C(O)=O
InChI:   InChI=1/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.129 g/mol  logS: 0.72719  SlogP: -1.7661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223105  Sterimol/B1: 2.79424  Sterimol/B2: 3.0096  Sterimol/B3: 3.82007
  Sterimol/B4: 3.90732  Sterimol/L: 9.96999 
 
 Surface and Volume Properties
  Accessible surface: 329.218  Positive charged surface: 197.235  Negative charged surface: 131.983  Volume: 133.75
  Hydrophobic surface: 47.8439  Hydrophilic surface: 281.3741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02359737
NCID-ZINC01742292