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NCID-ZINC01718647

 MMsINC code: MMs02343943
Type: Neutral
Formula: C11H18O3
SMILES:   OC(=O)CCC(=O)CC1CCCCC1
InChI:   InChI=1/C11H18O3/c12-10(6-7-11(13)14)8-9-4-2-1-3-5-9/h9H,1-8H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.43595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.262 g/mol  logS: -2.36476  SlogP: 2.3907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0533218  Sterimol/B1: 2.76504  Sterimol/B2: 3.3223  Sterimol/B3: 3.366
  Sterimol/B4: 4.36689  Sterimol/L: 14.5952 
 
 Surface and Volume Properties
  Accessible surface: 423.146  Positive charged surface: 312.657  Negative charged surface: 110.489  Volume: 202.75
  Hydrophobic surface: 304.519  Hydrophilic surface: 118.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02343944
NCID-ZINC01718647