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PUBCHEM-ZINC06482946

 MMsINC code: MMs03759325
Type: Neutral
Formula: C13H26O4
SMILES:   O(CCCCCCCCCC(O)CC(O)=O)C
InChI:   InChI=1/C13H26O4/c1-17-10-8-6-4-2-3-5-7-9-12(14)11-13(15)16/h12,14H,2-11H2,1H3,(H,15,16)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=9.74521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.347 g/mol  logS: -2.27636  SlogP: 2.5892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020152  Sterimol/B1: 2.57928  Sterimol/B2: 2.82653  Sterimol/B3: 3.16481
  Sterimol/B4: 3.21051  Sterimol/L: 21.698 
 
 Surface and Volume Properties
  Accessible surface: 563.786  Positive charged surface: 455.557  Negative charged surface: 108.228  Volume: 266.5
  Hydrophobic surface: 420.642  Hydrophilic surface: 143.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03759326
PUBCHEM-ZINC06482946