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PUBCHEM-ZINC05188653

 MMsINC code: MMs03221844
Type: Neutral
Formula: C12H20O3
SMILES:   O(C(=O)C1CCCCC1)C1(O)CCCC1
InChI:   InChI=1/C12H20O3/c13-11(10-6-2-1-3-7-10)15-12(14)8-4-5-9-12/h10,14H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -2.66257  SlogP: 2.3725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801812  Sterimol/B1: 3.51906  Sterimol/B2: 3.55753  Sterimol/B3: 3.5616
  Sterimol/B4: 4.0297  Sterimol/L: 13.4858 
 
 Surface and Volume Properties
  Accessible surface: 439.79  Positive charged surface: 336.179  Negative charged surface: 103.611  Volume: 216.75
  Hydrophobic surface: 391.884  Hydrophilic surface: 47.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.