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PUBCHEM-ZINC04546660

 MMsINC code: MMs03131907
Type: Neutral
Formula: C9H18O3
SMILES:   O(C(=O)CC(O)CCCCC)C
InChI:   InChI=1/C9H18O3/c1-3-4-5-6-8(10)7-9(11)12-2/h8,10H,3-7H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.9354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.75273  SlogP: 1.4907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0435926  Sterimol/B1: 2.65428  Sterimol/B2: 2.86484  Sterimol/B3: 3.16087
  Sterimol/B4: 3.36589  Sterimol/L: 15.8074 
 
 Surface and Volume Properties
  Accessible surface: 423.543  Positive charged surface: 334.697  Negative charged surface: 88.8462  Volume: 187.625
  Hydrophobic surface: 324.574  Hydrophilic surface: 98.969
 
 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.