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OAKWOOD-ZINC04312755

 MMsINC code: MMs02553017
Type: Neutral
Formula: C5H9NO3
SMILES:   OC(=O)C(=O)NC(C)C
InChI:   InChI=1/C5H9NO3/c1-3(2)6-4(7)5(8)9/h3H,1-2H3,(H,6,7)(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: -0.41337  SlogP: -0.4044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106057  Sterimol/B1: 2.29648  Sterimol/B2: 2.53551  Sterimol/B3: 3.373
  Sterimol/B4: 4.69111  Sterimol/L: 10.5095 
 
 Surface and Volume Properties
  Accessible surface: 312.497  Positive charged surface: 195.314  Negative charged surface: 117.183  Volume: 122.25
  Hydrophobic surface: 116.383  Hydrophilic surface: 196.114
 
 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


MMs02553018
OAKWOOD-ZINC04312755