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NCID-ZINC01688030

 MMsINC code: MMs02320648
Type: Neutral
Formula: C11H20O4
SMILES:   OC1(CCCCC1)C(OCCOCC)=O
InChI:   InChI=1/C11H20O4/c1-2-14-8-9-15-10(12)11(13)6-4-3-5-7-11/h13H,2-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.277 g/mol  logS: -1.73716  SlogP: 1.2613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062392  Sterimol/B1: 2.32163  Sterimol/B2: 2.98685  Sterimol/B3: 3.5144
  Sterimol/B4: 6.17515  Sterimol/L: 13.9205 
 
 Surface and Volume Properties
  Accessible surface: 469.484  Positive charged surface: 373.284  Negative charged surface: 96.1999  Volume: 220.125
  Hydrophobic surface: 384.45  Hydrophilic surface: 85.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.