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PUBCHEM-ZINC02008597

 MMsINC code: MMs02847795
Type: Neutral
Formula: C12H24O3
SMILES:   OC(CCCCCC)CCCCC(O)=O
InChI:   InChI=1/C12H24O3/c1-2-3-4-5-8-11(13)9-6-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.950468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.321 g/mol  logS: -2.46093  SlogP: 2.9627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279028  Sterimol/B1: 2.51167  Sterimol/B2: 3.01472  Sterimol/B3: 3.48237
  Sterimol/B4: 3.50558  Sterimol/L: 19.3669 
 
 Surface and Volume Properties
  Accessible surface: 514.477  Positive charged surface: 395.277  Negative charged surface: 119.2  Volume: 239
  Hydrophobic surface: 354.759  Hydrophilic surface: 159.718
 
 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


MMs02847796
PUBCHEM-ZINC02008597