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ACROSORGANICS-ZINC03861297

 MMsINC code: MMs00015824
Type: Ionized
Formula: C16H31O3-
SMILES:   OCCCCCCCCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.71298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.421 g/mol  logS: -5.28372  SlogP: 3.19  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127894  Sterimol/B1: 2.41479  Sterimol/B2: 2.4743  Sterimol/B3: 2.98188
  Sterimol/B4: 3.03866  Sterimol/L: 24.7694 
 
 Surface and Volume Properties
  Accessible surface: 635.946  Positive charged surface: 495.072  Negative charged surface: 140.874  Volume: 302.375
  Hydrophobic surface: 490.618  Hydrophilic surface: 145.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs00015823
ACROSORGANICS-ZINC03861297