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PUBCHEM-ZINC02016454

 MMsINC code: MMs02852531
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)=14.298 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: 0.087212  Sterimol/B1: 3.17068  Sterimol/B2: 3.44039  Sterimol/B3: 3.891
  Sterimol/B4: 4.43856  Sterimol/L: 15.3872 
 
 Surface and Volume Properties
  Accessible surface: 441.233  Positive charged surface: 301.493  Negative charged surface: 139.74  Volume: 212.5
  Hydrophobic surface: 289.708  Hydrophilic surface: 151.525
 
 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:


MMs02852530
PUBCHEM-ZINC02016454