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NCID-ZINC00394615

 MMsINC code: MMs02215270
Type: Ionized
Formula: C12H21O2-
SMILES:   O=C([O-])C1CCCCCCCCCC1
InChI:   InChI=1/C12H22O2/c13-12(14)11-9-7-5-3-1-2-4-6-8-10-11/h11H,1-10H2,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.298 g/mol  logS: -4.27745  SlogP: 2.2671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226819  Sterimol/B1: 3.05538  Sterimol/B2: 3.69086  Sterimol/B3: 3.70028
  Sterimol/B4: 5.74244  Sterimol/L: 10.2056 
 
 Surface and Volume Properties
  Accessible surface: 396.53  Positive charged surface: 289.288  Negative charged surface: 107.241  Volume: 217.375
  Hydrophobic surface: 324.276  Hydrophilic surface: 72.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02215269
NCID-ZINC00394615