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IBS-ZINC03881856

 MMsINC code: MMs01871444
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6887 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: 0.107618  Sterimol/B1: 2.05071  Sterimol/B2: 2.87327  Sterimol/B3: 2.98156
  Sterimol/B4: 5.1881  Sterimol/L: 10.9462 
 
 Surface and Volume Properties
  Accessible surface: 340.938  Positive charged surface: 253.653  Negative charged surface: 87.2845  Volume: 149.875
  Hydrophobic surface: 206.182  Hydrophilic surface: 134.756
 
 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.