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PUBCHEM-ZINC05856926

 MMsINC code: MMs03420189
Type: Neutral
Formula: C12H20O3
SMILES:   O=C1CCCCCCCC1C(OCC)=O
InChI:   InChI=1/C12H20O3/c1-2-15-12(14)10-8-6-4-3-5-7-9-11(10)13/h10H,2-9H2,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -2.90893  SlogP: 2.4791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106072  Sterimol/B1: 3.23785  Sterimol/B2: 3.54521  Sterimol/B3: 3.86475
  Sterimol/B4: 4.61782  Sterimol/L: 12.9987 
 
 Surface and Volume Properties
  Accessible surface: 432.88  Positive charged surface: 313.296  Negative charged surface: 119.583  Volume: 220.25
  Hydrophobic surface: 350.083  Hydrophilic surface: 82.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.