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PUBCHEM-ZINC00395729

 MMsINC code: MMs02673204
Type: Ionized
Formula: C11H19O2-
SMILES:   O=C([O-])CC1CCCCC1CCC
InChI:   InChI=1/C11H20O2/c1-2-5-9-6-3-4-7-10(9)8-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/p-1/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.2301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.271 g/mol  logS: -4.07568  SlogP: 1.7329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15052  Sterimol/B1: 3.09777  Sterimol/B2: 3.47134  Sterimol/B3: 4.542
  Sterimol/B4: 4.80745  Sterimol/L: 11.371 
 
 Surface and Volume Properties
  Accessible surface: 407.822  Positive charged surface: 280.525  Negative charged surface: 127.297  Volume: 199.375
  Hydrophobic surface: 295.316  Hydrophilic surface: 112.506
 
 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:


MMs02673203
PUBCHEM-ZINC00395729