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SIAL-ZINC04764149

 MMsINC code: MMs03924879
Type: Neutral
Formula: C5H9NO3
SMILES:   OC(=O)C(NC=O)CC
InChI:   InChI=1/C5H9NO3/c1-2-4(5(8)9)6-3-7/h3-4H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: -0.18421  SlogP: -0.4044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200312  Sterimol/B1: 2.79965  Sterimol/B2: 3.02645  Sterimol/B3: 4.12191
  Sterimol/B4: 4.55018  Sterimol/L: 8.69901 
 
 Surface and Volume Properties
  Accessible surface: 302.969  Positive charged surface: 201.471  Negative charged surface: 101.498  Volume: 121.75
  Hydrophobic surface: 119.869  Hydrophilic surface: 183.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03924880
SIAL-ZINC04764149