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ACROSORGANICS-ZINC00135384

 MMsINC code: MMs00004434
Type: Neutral
Formula: C8H15NO3
SMILES:   OC(=O)C(NC(=O)C)CC(C)C
InChI:   InChI=1/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -1.32573  SlogP: 0.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204087  Sterimol/B1: 2.5573  Sterimol/B2: 3.04865  Sterimol/B3: 4.28888
  Sterimol/B4: 6.40613  Sterimol/L: 10.6876 
 
 Surface and Volume Properties
  Accessible surface: 386.275  Positive charged surface: 247.37  Negative charged surface: 138.905  Volume: 173.375
  Hydrophobic surface: 215.746  Hydrophilic surface: 170.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00004435
ACROSORGANICS-ZINC00135384