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AURORAFEINCHEMIE-ZINC00155362

 MMsINC code: MMs00446010
Type: Neutral
Formula: C6H10O3
SMILES:   O1CC(C)(C)C(O)C1=O
InChI:   InChI=1/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.143 g/mol  logS: -0.55032  SlogP: -0.0697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.537632  Sterimol/B1: 2.3542  Sterimol/B2: 2.48714  Sterimol/B3: 4.12884
  Sterimol/B4: 4.79339  Sterimol/L: 8.54173 
 
 Surface and Volume Properties
  Accessible surface: 293.198  Positive charged surface: 196.39  Negative charged surface: 96.8083  Volume: 123
  Hydrophobic surface: 150.163  Hydrophilic surface: 143.035
 
 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.