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ACROSORGANICS-ZINC04262060

 MMsINC code: MMs00017183
Type: Neutral
Formula: C11H18O3
SMILES:   O=C1CCCCCCC1C(OCC)=O
InChI:   InChI=1/C11H18O3/c1-2-14-11(13)9-7-5-3-4-6-8-10(9)12/h9H,2-8H2,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.262 g/mol  logS: -2.39371  SlogP: 2.089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890358  Sterimol/B1: 2.7793  Sterimol/B2: 3.18675  Sterimol/B3: 3.86004
  Sterimol/B4: 4.81719  Sterimol/L: 12.8867 
 
 Surface and Volume Properties
  Accessible surface: 413.161  Positive charged surface: 290.972  Negative charged surface: 122.189  Volume: 201.625
  Hydrophobic surface: 331.962  Hydrophilic surface: 81.199
 
 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.