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AURORAFEINCHEMIE-ZINC01722376

 MMsINC code: MMs00448868
Type: Neutral
Formula: C3H7O4P
SMILES:   P(O)(O)(=O)C1OC1C
InChI:   InChI=1/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-27.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.059 g/mol  logS: 0.57956  SlogP: -1.1613  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.213982  Sterimol/B1: 2.39829  Sterimol/B2: 3.25138  Sterimol/B3: 3.36605
  Sterimol/B4: 4.37838  Sterimol/L: 9.09317 
 
 Surface and Volume Properties
  Accessible surface: 278.916  Positive charged surface: 145.439  Negative charged surface: 133.477  Volume: 109.625
  Hydrophobic surface: 131.039  Hydrophilic surface: 147.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.