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PUBCHEM-ZINC02581441

 MMsINC code: MMs02904007
Type: Neutral
Formula: C11H22O2
SMILES:   O(C(=O)CCC(CCCC)C)CC
InChI:   InChI=1/C11H22O2/c1-4-6-7-10(3)8-9-11(12)13-5-2/h10H,4-9H2,1-3H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -3.62637  SlogP: 3.156  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0358471  Sterimol/B1: 2.57051  Sterimol/B2: 3.13713  Sterimol/B3: 3.47585
  Sterimol/B4: 3.83209  Sterimol/L: 17.0825 
 
 Surface and Volume Properties
  Accessible surface: 469.004  Positive charged surface: 355.527  Negative charged surface: 113.477  Volume: 216
  Hydrophobic surface: 364.454  Hydrophilic surface: 104.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.