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PUBCHEM-ZINC05523794

 MMsINC code: MMs03296891
Type: Neutral
Formula: C13H24O3
SMILES:   O1CCCC1CCCOC(=O)CCCCC
InChI:   InChI=1/C13H24O3/c1-2-3-4-9-13(14)16-11-6-8-12-7-5-10-15-12/h12H,2-11H2,1H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.332 g/mol  logS: -2.85206  SlogP: 3.0691  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.02388  Sterimol/B1: 3.11713  Sterimol/B2: 3.12306  Sterimol/B3: 3.16921
  Sterimol/B4: 3.64015  Sterimol/L: 19.3831 
 
 Surface and Volume Properties
  Accessible surface: 528.049  Positive charged surface: 425.913  Negative charged surface: 102.137  Volume: 251
  Hydrophobic surface: 458.927  Hydrophilic surface: 69.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.