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ACROSORGANICS-ZINC00056436

 MMsINC code: MMs00003115
Type: Ionized
Formula: C10H16NO4-
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C10H17NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/p-1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.241 g/mol  logS: -1.52424  SlogP: 0.1358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135505  Sterimol/B1: 2.56707  Sterimol/B2: 3.59125  Sterimol/B3: 4.43352
  Sterimol/B4: 4.99421  Sterimol/L: 11.6136 
 
 Surface and Volume Properties
  Accessible surface: 424.645  Positive charged surface: 282.367  Negative charged surface: 142.279  Volume: 206.875
  Hydrophobic surface: 280.782  Hydrophilic surface: 143.863
 
 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:


MMs00003114
ACROSORGANICS-ZINC00056436