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PUBCHEM-ZINC05820427

 MMsINC code: MMs03399419
Type: Neutral
Formula: C12H22O3
SMILES:   OC(CCCCCC)C\C=C/CC(O)=O
InChI:   InChI=1/C12H22O3/c1-2-3-4-5-8-11(13)9-6-7-10-12(14)15/h6-7,11,13H,2-5,8-10H2,1H3,(H,14,15)/b7-6-/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.305 g/mol  logS: -2.24336  SlogP: 2.7387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372182  Sterimol/B1: 2.61141  Sterimol/B2: 3.43094  Sterimol/B3: 3.67975
  Sterimol/B4: 4.64109  Sterimol/L: 17.13 
 
 Surface and Volume Properties
  Accessible surface: 504.053  Positive charged surface: 371.201  Negative charged surface: 132.851  Volume: 232.75
  Hydrophobic surface: 321.447  Hydrophilic surface: 182.606
 
 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


MMs03399420
PUBCHEM-ZINC05820427