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IBS-ZINC01609594

 MMsINC code: MMs01771538
Type: Neutral
Formula: C12H22O3
SMILES:   O1CC1CCCCCCCCC(OC)=O
InChI:   InChI=1/C12H22O3/c1-14-12(13)9-7-5-3-2-4-6-8-11-10-15-11/h11H,2-10H2,1H3/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.305 g/mol  logS: -2.8383  SlogP: 2.679  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0193926  Sterimol/B1: 2.38428  Sterimol/B2: 2.70112  Sterimol/B3: 2.94249
  Sterimol/B4: 3.20223  Sterimol/L: 19.6415 
 
 Surface and Volume Properties
  Accessible surface: 516.179  Positive charged surface: 388.228  Negative charged surface: 127.951  Volume: 235
  Hydrophobic surface: 446.951  Hydrophilic surface: 69.228
 
 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.