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PUBCHEM-ZINC06184837

 MMsINC code: MMs03585827
Type: Neutral
Formula: C3H8O5
SMILES:   OC(O)(C(O)O)CO
InChI:   InChI=1/C3H8O5/c4-1-3(7,8)2(5)6/h2,4-8H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.092 g/mol  logS: 1.48547  SlogP: -3.0297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236735  Sterimol/B1: 2.30626  Sterimol/B2: 3.03341  Sterimol/B3: 3.66025
  Sterimol/B4: 3.73244  Sterimol/L: 9.06679 
 
 Surface and Volume Properties
  Accessible surface: 274.149  Positive charged surface: 181.486  Negative charged surface: 92.663  Volume: 100
  Hydrophobic surface: 52.1035  Hydrophilic surface: 222.0455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.