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ALFAAESAR-ZINC01850362

 MMsINC code: MMs00022258
Type: Ionized
Formula: C9H17O2-
SMILES:   O=C([O-])CCC(CCCC)C
InChI:   InChI=1/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/p-1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.83154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.233 g/mol  logS: -3.14728  SlogP: 1.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675395  Sterimol/B1: 2.62974  Sterimol/B2: 3.26382  Sterimol/B3: 3.53546
  Sterimol/B4: 3.89784  Sterimol/L: 14.0341 
 
 Surface and Volume Properties
  Accessible surface: 397.189  Positive charged surface: 271.811  Negative charged surface: 125.378  Volume: 177.375
  Hydrophobic surface: 260.827  Hydrophilic surface: 136.362
 
 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:


MMs00022257
ALFAAESAR-ZINC01850362