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ALFAAESAR-ZINC00409766

 MMsINC code: MMs00021076
Type: Ionized
Formula: C9H15O2-
SMILES:   O=C([O-])C(C)C1CCCCC1
InChI:   InChI=1/C9H16O2/c1-7(9(10)11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,10,11)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.217 g/mol  logS: -2.73179  SlogP: 0.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148531  Sterimol/B1: 2.59908  Sterimol/B2: 2.99371  Sterimol/B3: 3.15413
  Sterimol/B4: 4.86534  Sterimol/L: 10.2998 
 
 Surface and Volume Properties
  Accessible surface: 354.45  Positive charged surface: 239.751  Negative charged surface: 114.699  Volume: 165.5
  Hydrophobic surface: 263.161  Hydrophilic surface: 91.289
 
 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:


MMs00021075
ALFAAESAR-ZINC00409766