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PUBCHEM-ZINC05649252

 MMsINC code: MMs03335358
Type: Ionized
Formula: C11H21O2-
SMILES:   O=C([O-])CCC(CC(CCC)C)C
InChI:   InChI=1/C11H22O2/c1-4-5-9(2)8-10(3)6-7-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)/p-1/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.287 g/mol  logS: -4.17772  SlogP: 1.9789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116764  Sterimol/B1: 2.56129  Sterimol/B2: 4.21022  Sterimol/B3: 4.48027
  Sterimol/B4: 4.87411  Sterimol/L: 14.0038 
 
 Surface and Volume Properties
  Accessible surface: 435.988  Positive charged surface: 299.068  Negative charged surface: 136.921  Volume: 213.75
  Hydrophobic surface: 285.064  Hydrophilic surface: 150.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03335357
PUBCHEM-ZINC05649252