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ACROSORGANICS-ZINC02572890

 MMsINC code: MMs00014717
Type: Ionized
Formula: C9H15O4-
SMILES:   O(C(=O)C(CC(C)C)CC(=O)[O-])C
InChI:   InChI=1/C9H16O4/c1-6(2)4-7(5-8(10)11)9(12)13-3/h6-7H,4-5H2,1-3H3,(H,10,11)/p-1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.215 g/mol  logS: -1.76627  SlogP: -0.0383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231652  Sterimol/B1: 2.56913  Sterimol/B2: 3.6634  Sterimol/B3: 4.24131
  Sterimol/B4: 6.82681  Sterimol/L: 10.3569 
 
 Surface and Volume Properties
  Accessible surface: 401.931  Positive charged surface: 268.058  Negative charged surface: 133.873  Volume: 185.625
  Hydrophobic surface: 248.993  Hydrophilic surface: 152.938
 
 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:


MMs00014716
ACROSORGANICS-ZINC02572890