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ACROSORGANICS-ZINC02585539

 MMsINC code: MMs00014925
Type: Ionized
Formula: C9H15O4-
SMILES:   O(C(=O)C(CCCC)CC(=O)[O-])C
InChI:   InChI=1/C9H16O4/c1-3-4-5-7(6-8(10)11)9(12)13-2/h7H,3-6H2,1-2H3,(H,10,11)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.59068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.215 g/mol  logS: -1.76627  SlogP: 0.1058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982264  Sterimol/B1: 3.22215  Sterimol/B2: 3.64154  Sterimol/B3: 4.09399
  Sterimol/B4: 4.93935  Sterimol/L: 12.3852 
 
 Surface and Volume Properties
  Accessible surface: 410.974  Positive charged surface: 280.348  Negative charged surface: 130.626  Volume: 185.5
  Hydrophobic surface: 274.04  Hydrophilic surface: 136.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00014924
ACROSORGANICS-ZINC02585539