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PUBCHEM-ZINC03599140

 MMsINC code: MMs03018580
Type: Ionized
Formula: C11H17O3-
SMILES:   O=C1CCCC1CCCCCC(=O)[O-]
InChI:   InChI=1/C11H18O3/c12-10-7-4-6-9(10)5-2-1-3-8-11(13)14/h9H,1-8H2,(H,13,14)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.254 g/mol  logS: -1.68486  SlogP: 1.056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522415  Sterimol/B1: 2.6187  Sterimol/B2: 3.10714  Sterimol/B3: 3.32698
  Sterimol/B4: 4.20387  Sterimol/L: 15.2648 
 
 Surface and Volume Properties
  Accessible surface: 439.328  Positive charged surface: 294.419  Negative charged surface: 144.909  Volume: 202.5
  Hydrophobic surface: 304.503  Hydrophilic surface: 134.825
 
 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:


MMs03018579
PUBCHEM-ZINC03599140