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AURORAFEINCHEMIE-ZINC03123569

 MMsINC code: MMs00455605
Type: Neutral
Formula: C8H15NO3
SMILES:   OC(=O)C(NC(=O)C)C(CC)C
InChI:   InChI=1/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t5-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -1.01228  SlogP: 0.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148801  Sterimol/B1: 2.33418  Sterimol/B2: 2.61122  Sterimol/B3: 3.87946
  Sterimol/B4: 5.30962  Sterimol/L: 11.9191 
 
 Surface and Volume Properties
  Accessible surface: 375.803  Positive charged surface: 242.211  Negative charged surface: 133.592  Volume: 172.125
  Hydrophobic surface: 219.341  Hydrophilic surface: 156.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00455606
AURORAFEINCHEMIE-ZINC03123569