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NCID-ZINC01577645

 MMsINC code: MMs02235878
Type: Neutral
Formula: C6H8O3
SMILES:   O1C(C)C(O)=C(C)C1=O
InChI:   InChI=1/C6H8O3/c1-3-5(7)4(2)9-6(3)8/h4,7H,1-2H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.127 g/mol  logS: -0.67161  SlogP: 0.7637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122085  Sterimol/B1: 2.74323  Sterimol/B2: 3.27047  Sterimol/B3: 3.62762
  Sterimol/B4: 4.43435  Sterimol/L: 9.17694 
 
 Surface and Volume Properties
  Accessible surface: 290.852  Positive charged surface: 171.793  Negative charged surface: 119.059  Volume: 120.25
  Hydrophobic surface: 161.449  Hydrophilic surface: 129.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.