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PUBCHEM-ZINC01849641

 MMsINC code: MMs02825303
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(=O)C(O)CC(C)C)C
InChI:   InChI=1/C7H14O3/c1-5(2)4-6(8)7(9)10-3/h5-6,8H,4H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -1.35559  SlogP: 0.5664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166824  Sterimol/B1: 2.21672  Sterimol/B2: 2.87237  Sterimol/B3: 4.46695
  Sterimol/B4: 4.85046  Sterimol/L: 11.2596 
 
 Surface and Volume Properties
  Accessible surface: 351.978  Positive charged surface: 260.195  Negative charged surface: 91.7826  Volume: 152.875
  Hydrophobic surface: 232.97  Hydrophilic surface: 119.008
 
 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.