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IBS-ZINC03881858

 MMsINC code: MMs01871446
Type: Neutral
Formula: C7H16O2
SMILES:   OC(C(C)C)CC(O)C
InChI:   InChI=1/C7H16O2/c1-5(2)7(9)4-6(3)8/h5-9H,4H2,1-3H3/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.44519  SlogP: 0.7742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154468  Sterimol/B1: 2.02405  Sterimol/B2: 3.05812  Sterimol/B3: 3.32926
  Sterimol/B4: 5.24342  Sterimol/L: 11 
 
 Surface and Volume Properties
  Accessible surface: 342.901  Positive charged surface: 251.156  Negative charged surface: 91.7456  Volume: 147.75
  Hydrophobic surface: 200.731  Hydrophilic surface: 142.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.