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PUBCHEM-ZINC02043221

 MMsINC code: MMs02863954
Type: Neutral
Formula: C11H22O3
SMILES:   OC(CCCCCCCCC(O)=O)C
InChI:   InChI=1/C11H22O3/c1-10(12)8-6-4-2-3-5-7-9-11(13)14/h10,12H,2-9H2,1H3,(H,13,14)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.713969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.294 g/mol  logS: -2.25916  SlogP: 2.5726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025655  Sterimol/B1: 2.53117  Sterimol/B2: 2.64165  Sterimol/B3: 2.76206
  Sterimol/B4: 3.76476  Sterimol/L: 18.1387 
 
 Surface and Volume Properties
  Accessible surface: 484.247  Positive charged surface: 374.494  Negative charged surface: 109.753  Volume: 222
  Hydrophobic surface: 319.9  Hydrophilic surface: 164.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02863955
PUBCHEM-ZINC02043221