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PUBCHEM-ZINC03627610

 MMsINC code: MMs03026310
Type: Neutral
Formula: C7H16O2
SMILES:   OC(C(CC)CO)CC
InChI:   InChI=1/C7H16O2/c1-3-6(5-8)7(9)4-2/h6-9H,3-5H2,1-2H3/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.6332  SlogP: 0.7758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185995  Sterimol/B1: 2.01775  Sterimol/B2: 2.88427  Sterimol/B3: 3.57202
  Sterimol/B4: 6.50433  Sterimol/L: 9.76916 
 
 Surface and Volume Properties
  Accessible surface: 339.445  Positive charged surface: 253.848  Negative charged surface: 85.5976  Volume: 148.5
  Hydrophobic surface: 215.032  Hydrophilic surface: 124.413
 
 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.