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PUBCHEM-ZINC05820553

 MMsINC code: MMs03399527
Type: Neutral
Formula: C12H22O4
SMILES:   O(C(=O)C)CC(CCCCCC)CC(O)=O
InChI:   InChI=1/C12H22O4/c1-3-4-5-6-7-11(8-12(14)15)9-16-10(2)13/h11H,3-9H2,1-2H3,(H,14,15)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.304 g/mol  logS: -2.86347  SlogP: 2.6108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489595  Sterimol/B1: 2.57413  Sterimol/B2: 3.3327  Sterimol/B3: 3.96631
  Sterimol/B4: 7.40079  Sterimol/L: 15.5146 
 
 Surface and Volume Properties
  Accessible surface: 514.096  Positive charged surface: 368.607  Negative charged surface: 145.489  Volume: 241
  Hydrophobic surface: 355.534  Hydrophilic surface: 158.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03399528
PUBCHEM-ZINC05820553