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ACROSORGANICS-ZINC02572885

 MMsINC code: MMs00014707
Type: Ionized
Formula: C11H17O4-
SMILES:   O(C(=O)C(CC(=O)[O-])C1CCCCC1)C
InChI:   InChI=1/C11H18O4/c1-15-11(14)9(7-10(12)13)8-5-3-2-4-6-8/h8-9H,2-7H2,1H3,(H,12,13)/p-1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.253 g/mol  logS: -2.69467  SlogP: 0.4959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103102  Sterimol/B1: 2.39182  Sterimol/B2: 3.23499  Sterimol/B3: 3.46213
  Sterimol/B4: 6.21422  Sterimol/L: 11.6945 
 
 Surface and Volume Properties
  Accessible surface: 418.952  Positive charged surface: 295.132  Negative charged surface: 123.82  Volume: 208
  Hydrophobic surface: 308.676  Hydrophilic surface: 110.276
 
 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:


MMs00014706
ACROSORGANICS-ZINC02572885