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NCID-ZINC01606052

 MMsINC code: MMs02258118
Type: Neutral
Formula: C5H9NO3
SMILES:   OC(=O)CNC(=O)CC
InChI:   InChI=1/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.21548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: 0.03192  SlogP: -0.4028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373386  Sterimol/B1: 2.37473  Sterimol/B2: 2.37576  Sterimol/B3: 2.99597
  Sterimol/B4: 3.40723  Sterimol/L: 11.7878 
 
 Surface and Volume Properties
  Accessible surface: 315.294  Positive charged surface: 214.087  Negative charged surface: 101.207  Volume: 121.375
  Hydrophobic surface: 139.215  Hydrophilic surface: 176.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02258119
NCID-ZINC01606052