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PUBCHEM-ZINC06403900

 MMsINC code: MMs03708514
Type: Neutral
Formula: C13H26O3
SMILES:   O(CCCCCCCCCCC(O)=O)CC
InChI:   InChI=1/C13H26O3/c1-2-16-12-10-8-6-4-3-5-7-9-11-13(14)15/h2-12H2,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.449065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.348 g/mol  logS: -3.11956  SlogP: 3.6184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160775  Sterimol/B1: 2.1236  Sterimol/B2: 2.3749  Sterimol/B3: 2.37591
  Sterimol/B4: 3.794  Sterimol/L: 21.7572 
 
 Surface and Volume Properties
  Accessible surface: 562.338  Positive charged surface: 447.103  Negative charged surface: 115.235  Volume: 259.375
  Hydrophobic surface: 433.012  Hydrophilic surface: 129.326
 
 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


MMs03708515
PUBCHEM-ZINC06403900