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PUBCHEM-ZINC05375085

 MMsINC code: MMs03250306
Type: Neutral
Formula: C15H28O3
SMILES:   O1CCC(O)CCCCCCCCCCCC1=O
InChI:   InChI=1/C15H28O3/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)18-13-12-14/h14,16H,1-13H2/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.386 g/mol  logS: -4.24055  SlogP: 3.5853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138053  Sterimol/B1: 2.93081  Sterimol/B2: 3.45161  Sterimol/B3: 5.14366
  Sterimol/B4: 6.4029  Sterimol/L: 11.6796 
 
 Surface and Volume Properties
  Accessible surface: 478.049  Positive charged surface: 369.751  Negative charged surface: 108.298  Volume: 280.5
  Hydrophobic surface: 408.512  Hydrophilic surface: 69.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.