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PUBCHEM-ZINC04202446

 MMsINC code: MMs03098805
Type: Neutral
Formula: C4H7NO3
SMILES:   O1CC(NC1)C(O)=O
InChI:   InChI=1/C4H7NO3/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.104 g/mol  logS: 0.6497  SlogP: -0.9831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152438  Sterimol/B1: 2.44574  Sterimol/B2: 2.53962  Sterimol/B3: 3.39574
  Sterimol/B4: 4.41188  Sterimol/L: 9.11515 
 
 Surface and Volume Properties
  Accessible surface: 272.573  Positive charged surface: 196.006  Negative charged surface: 76.5669  Volume: 101.5
  Hydrophobic surface: 114.987  Hydrophilic surface: 157.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03098806
PUBCHEM-ZINC04202446