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NCID-ZINC01641920

 MMsINC code: MMs02283930
Type: Neutral
Formula: C12H24O3
SMILES:   O(CCCCCCCCCCC(O)=O)C
InChI:   InChI=1/C12H24O3/c1-15-11-9-7-5-3-2-4-6-8-10-12(13)14/h2-11H2,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.54616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.321 g/mol  logS: -2.79235  SlogP: 3.2283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185611  Sterimol/B1: 2.375  Sterimol/B2: 2.37573  Sterimol/B3: 2.85958
  Sterimol/B4: 3.20866  Sterimol/L: 20.4655 
 
 Surface and Volume Properties
  Accessible surface: 518.903  Positive charged surface: 429.623  Negative charged surface: 89.2793  Volume: 240
  Hydrophobic surface: 409.88  Hydrophilic surface: 109.023
 
 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


MMs02283931
NCID-ZINC01641920