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NCID-ZINC01577643

 MMsINC code: MMs02235876
Type: Neutral
Formula: C6H8O3
SMILES:   O1C(C)(C)C(O)=CC1=O
InChI:   InChI=1/C6H8O3/c1-6(2)4(7)3-5(8)9-6/h3,7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.127 g/mol  logS: -0.98187  SlogP: 0.7637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.45206  Sterimol/B1: 2.37028  Sterimol/B2: 3.90328  Sterimol/B3: 3.98864
  Sterimol/B4: 4.88168  Sterimol/L: 7.8969 
 
 Surface and Volume Properties
  Accessible surface: 295.111  Positive charged surface: 167.174  Negative charged surface: 127.937  Volume: 120.125
  Hydrophobic surface: 141.344  Hydrophilic surface: 153.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.