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ASINEX-ZINC04023143

 MMsINC code: MMs00297095
Type: Ionized
Formula: C17H30O5-2
SMILES:   OCCCCCCCCCCCCCC(C(=O)[O-])(C(=O)[O-])C
InChI:   InChI=1/C17H32O5/c1-17(15(19)20,16(21)22)13-11-9-7-5-3-2-4-6-8-10-12-14-18/h18H,2-14H2,1H3,(H,19,20)(H,21,22)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.422 g/mol  logS: -5.10112  SlogP: 1.166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020914  Sterimol/B1: 2.43458  Sterimol/B2: 2.82887  Sterimol/B3: 4.94171
  Sterimol/B4: 5.386  Sterimol/L: 23.5765 
 
 Surface and Volume Properties
  Accessible surface: 658.645  Positive charged surface: 463.279  Negative charged surface: 195.366  Volume: 333
  Hydrophobic surface: 451.852  Hydrophilic surface: 206.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs00297094
ASINEX-ZINC04023143