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IBS-ZINC03074793

 MMsINC code: MMs01870435
Type: Ionized
Formula: C11H21O2-
SMILES:   O=C([O-])CCCCCC(CCC)C
InChI:   InChI=1/C11H22O2/c1-3-7-10(2)8-5-4-6-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.47342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.287 g/mol  logS: -4.17772  SlogP: 2.123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042366  Sterimol/B1: 2.45573  Sterimol/B2: 2.82253  Sterimol/B3: 3.1498
  Sterimol/B4: 4.84432  Sterimol/L: 16.5816 
 
 Surface and Volume Properties
  Accessible surface: 456.214  Positive charged surface: 326.131  Negative charged surface: 130.083  Volume: 213.375
  Hydrophobic surface: 321.031  Hydrophilic surface: 135.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs01870434
IBS-ZINC03074793