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NCID-ZINC01599436

 MMsINC code: MMs02252721
Type: Neutral
Formula: C12H20O3
SMILES:   O(C(=O)C1(O)CCCCC1)C1CCCC1
InChI:   InChI=1/C12H20O3/c13-11(15-10-6-2-3-7-10)12(14)8-4-1-5-9-12/h10,14H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -2.22323  SlogP: 2.1674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698282  Sterimol/B1: 2.88553  Sterimol/B2: 3.5926  Sterimol/B3: 3.60133
  Sterimol/B4: 3.88422  Sterimol/L: 13.6263 
 
 Surface and Volume Properties
  Accessible surface: 444.023  Positive charged surface: 339.106  Negative charged surface: 104.917  Volume: 217.875
  Hydrophobic surface: 391.573  Hydrophilic surface: 52.45
 
 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.