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ACROSORGANICS-ZINC01849774

 MMsINC code: MMs00012105
Type: Ionized
Formula: C8H15O2-
SMILES:   O=C([O-])C(CCCC)CC
InChI:   InChI=1/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.24391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.206 g/mol  logS: -2.31861  SlogP: 0.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898211  Sterimol/B1: 2.70368  Sterimol/B2: 3.37024  Sterimol/B3: 3.82497
  Sterimol/B4: 4.15231  Sterimol/L: 12.2897 
 
 Surface and Volume Properties
  Accessible surface: 363.664  Positive charged surface: 241.963  Negative charged surface: 121.701  Volume: 161.125
  Hydrophobic surface: 250.287  Hydrophilic surface: 113.377
 
 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:


MMs00012104
ACROSORGANICS-ZINC01849774