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NCID-ZINC02015389

 MMsINC code: MMs02377454
Type: Neutral
Formula: C5H6O3
SMILES:   O1C(C)C(O)=CC1=O
InChI:   InChI=1/C5H6O3/c1-3-4(6)2-5(7)8-3/h2-3,6H,1H3/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.57918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.1 g/mol  logS: -0.65466  SlogP: 0.3736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162514  Sterimol/B1: 2.51452  Sterimol/B2: 3.45408  Sterimol/B3: 3.84625
  Sterimol/B4: 4.03863  Sterimol/L: 8.02363 
 
 Surface and Volume Properties
  Accessible surface: 268.221  Positive charged surface: 148.573  Negative charged surface: 119.647  Volume: 101.75
  Hydrophobic surface: 123.41  Hydrophilic surface: 144.811
 
 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.