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NCID-ZINC01586776

 MMsINC code: MMs02242760
Type: Ionized
Formula: C12H21O2-
SMILES:   O=C([O-])C(CCCC)C1CCCCC1
InChI:   InChI=1/C12H22O2/c1-2-3-9-11(12(13)14)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,13,14)/p-1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.298 g/mol  logS: -4.27745  SlogP: 2.123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671301  Sterimol/B1: 2.6693  Sterimol/B2: 3.65816  Sterimol/B3: 3.80843
  Sterimol/B4: 5.13866  Sterimol/L: 13.8943 
 
 Surface and Volume Properties
  Accessible surface: 438.68  Positive charged surface: 319.643  Negative charged surface: 119.036  Volume: 217.75
  Hydrophobic surface: 349.137  Hydrophilic surface: 89.543
 
 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:


MMs02242759
NCID-ZINC01586776