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SIAL-ZINC04538501

 MMsINC code: MMs03919496
Type: Neutral
Formula: C3H7NO3
SMILES:   O(N)C(=O)C(O)C
InChI:   InChI=1/C3H6O3.H3N/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);1H3/t2-;/m0./s1

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Potential Energy
Epot(MMFF94)=154.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.093 g/mol  logS: -0.2093  SlogP: -1.2159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095729  Sterimol/B1: 2.29908  Sterimol/B2: 2.57151  Sterimol/B3: 3.09812
  Sterimol/B4: 4.18364  Sterimol/L: 9.05167 
 
 Surface and Volume Properties
  Accessible surface: 279.163  Positive charged surface: 206.317  Negative charged surface: 72.8461  Volume: 98.75
  Hydrophobic surface: 74.5068  Hydrophilic surface: 204.6562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.