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NCID-ZINC00397927

 MMsINC code: MMs02215720
Type: Neutral
Formula: C12H22O3
SMILES:   O(C(=O)C(C(O)C1CCCCC1)C)CC
InChI:   InChI=1/C12H22O3/c1-3-15-12(14)9(2)11(13)10-7-5-4-6-8-10/h9-11,13H,3-8H2,1-2H3/t9-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.305 g/mol  logS: -2.38144  SlogP: 2.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939861  Sterimol/B1: 2.99526  Sterimol/B2: 3.12894  Sterimol/B3: 4.03441
  Sterimol/B4: 4.05332  Sterimol/L: 14.9338 
 
 Surface and Volume Properties
  Accessible surface: 453.75  Positive charged surface: 341.009  Negative charged surface: 112.74  Volume: 228.625
  Hydrophobic surface: 353.711  Hydrophilic surface: 100.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.