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ASINEX-ZINC03099923

 MMsINC code: MMs00285975
Type: Ionized
Formula: C11H19O3-
SMILES:   O=C(CCC(CCCCC)C(=O)[O-])C
InChI:   InChI=1/C11H20O3/c1-3-4-5-6-10(11(13)14)8-7-9(2)12/h10H,3-8H2,1-2H3,(H,13,14)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.27 g/mol  logS: -2.4138  SlogP: 1.302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0427918  Sterimol/B1: 2.89106  Sterimol/B2: 3.2662  Sterimol/B3: 3.71967
  Sterimol/B4: 4.93155  Sterimol/L: 16.0659 
 
 Surface and Volume Properties
  Accessible surface: 458.856  Positive charged surface: 303.624  Negative charged surface: 155.232  Volume: 213.5
  Hydrophobic surface: 327.06  Hydrophilic surface: 131.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00285974
ASINEX-ZINC03099923