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ACROSORGANICS-ZINC06661622

MMsINC code: MMs00018987

Type: Neutral
Formula: C17H34O2
SMILES:   O(C(=O)CCCCCCCCCCCC(C)(C)C)C
InChI:   InChI=1/C17H34O2/c1-17(2,3)15-13-11-9-7-5-6-8-10-12-14-16(18)19-4/h5-15H2,1-4H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=26.0299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.457 g/mol  logS: -6.9057  SlogP: 5.4966  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0205118  Sterimol/B1: 2.13892  Sterimol/B2: 2.37492  Sterimol/B3: 3.8882
  Sterimol/B4: 4.87432  Sterimol/L: 23.3623 
 
 Surface and Volume Properties
  Accessible surface: 636.758  Positive charged surface: 509.173  Negative charged surface: 127.585  Volume: 319.25
  Hydrophobic surface: 540.656  Hydrophilic surface: 96.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.