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NCID-ZINC01676962

 MMsINC code: MMs02312058
Type: Neutral
Formula: C12H24O4
SMILES:   O(C(OC)CCCCCCCC(OC)=O)C
InChI:   InChI=1/C12H24O4/c1-14-11(13)9-7-5-4-6-8-10-12(15-2)16-3/h12H,4-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.32 g/mol  logS: -2.19761  SlogP: 2.509  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0226576  Sterimol/B1: 2.35563  Sterimol/B2: 2.41574  Sterimol/B3: 3.3453
  Sterimol/B4: 5.2992  Sterimol/L: 19.2397 
 
 Surface and Volume Properties
  Accessible surface: 540.86  Positive charged surface: 463.232  Negative charged surface: 77.6278  Volume: 249.375
  Hydrophobic surface: 477.802  Hydrophilic surface: 63.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.