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PUBCHEM-ZINC03608772

 MMsINC code: MMs03021053
Type: Neutral
Formula: C7H16O2
SMILES:   OCC(C(CC)C)CO
InChI:   InChI=1/C7H16O2/c1-3-6(2)7(4-8)5-9/h6-9H,3-5H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -1.13466  SlogP: 0.6333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126506  Sterimol/B1: 2.58218  Sterimol/B2: 3.17876  Sterimol/B3: 3.42262
  Sterimol/B4: 4.4181  Sterimol/L: 10.2197 
 
 Surface and Volume Properties
  Accessible surface: 332.504  Positive charged surface: 260.544  Negative charged surface: 71.9598  Volume: 149.125
  Hydrophobic surface: 201.039  Hydrophilic surface: 131.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.