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ACROSORGANICS-ZINC00901286

 MMsINC code: MMs00008269
Type: Neutral
Formula: C3H6O3
SMILES:   OC(CO)C=O
InChI:   InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.078 g/mol  logS: 0.78199  SlogP: -1.4615  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.197317  Sterimol/B1: 2.51882  Sterimol/B2: 2.75911  Sterimol/B3: 3.3044
  Sterimol/B4: 3.66741  Sterimol/L: 8.40511 
 
 Surface and Volume Properties
  Accessible surface: 241.52  Positive charged surface: 168.251  Negative charged surface: 73.2684  Volume: 80.625
  Hydrophobic surface: 82.9205  Hydrophilic surface: 158.5995
 
 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.