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NCID-ZINC01566534

 MMsINC code: MMs02227812
Type: Neutral
Formula: C12H24O3
SMILES:   O(C(=O)CCCCC)CCOCCCC
InChI:   InChI=1/C12H24O3/c1-3-5-7-8-12(13)15-11-10-14-9-6-4-2/h3-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.321 g/mol  logS: -2.94034  SlogP: 2.9266  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0257313  Sterimol/B1: 2.75902  Sterimol/B2: 2.99971  Sterimol/B3: 3.08777
  Sterimol/B4: 6.28686  Sterimol/L: 18.4811 
 
 Surface and Volume Properties
  Accessible surface: 541.732  Positive charged surface: 437.888  Negative charged surface: 103.844  Volume: 243.125
  Hydrophobic surface: 454.61  Hydrophilic surface: 87.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.