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PUBCHEM-ZINC06488771

 MMsINC code: MMs03763546
Type: Neutral
Formula: C7H12O4
SMILES:   O1C(C)C(OC1(C(O)=O)C)C
InChI:   InChI=1/C7H12O4/c1-4-5(2)11-7(3,10-4)6(8)9/h4-5H,1-3H3,(H,8,9)/t4-,5+,7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.169 g/mol  logS: -1.05809  SlogP: 0.611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258152  Sterimol/B1: 2.30257  Sterimol/B2: 2.5539  Sterimol/B3: 4.46031
  Sterimol/B4: 4.67086  Sterimol/L: 9.61241 
 
 Surface and Volume Properties
  Accessible surface: 340.581  Positive charged surface: 219.304  Negative charged surface: 121.276  Volume: 149.75
  Hydrophobic surface: 170.124  Hydrophilic surface: 170.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03763547
PUBCHEM-ZINC06488771