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ACROSORGANICS-ZINC03598262

 MMsINC code: MMs00015028
Type: Neutral
Formula: C5H7NO3
SMILES:   O=C1NC(CC1)C(O)=O
InChI:   InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.115 g/mol  logS: 0.00852  SlogP: -0.6504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261626  Sterimol/B1: 2.21324  Sterimol/B2: 2.74733  Sterimol/B3: 3.4805
  Sterimol/B4: 4.60971  Sterimol/L: 9.08687 
 
 Surface and Volume Properties
  Accessible surface: 284.532  Positive charged surface: 176.832  Negative charged surface: 107.699  Volume: 112.125
  Hydrophobic surface: 113.226  Hydrophilic surface: 171.306
 
 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


MMs00015029
ACROSORGANICS-ZINC03598262