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PUBCHEM-ZINC05828234

 MMsINC code: MMs03403784
Type: Neutral
Formula: C3H9NO3
SMILES:   OC(N)(CO)CO
InChI:   InChI=1/C3H9NO3/c4-3(7,1-5)2-6/h5-7H,1-2,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 107.109 g/mol  logS: 1.26976  SlogP: -2.3817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280516  Sterimol/B1: 2.4899  Sterimol/B2: 2.5713  Sterimol/B3: 3.87603
  Sterimol/B4: 4.0165  Sterimol/L: 9.09565 
 
 Surface and Volume Properties
  Accessible surface: 270.431  Positive charged surface: 207.278  Negative charged surface: 63.153  Volume: 97.125
  Hydrophobic surface: 77.7909  Hydrophilic surface: 192.6401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.