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AURORAFEINCHEMIE-ZINC03956848

 MMsINC code: MMs00458585
Type: Neutral
Formula: C9H16N2O3
SMILES:   OC(=O)C1(NC(=O)NCCCC)CC1
InChI:   InChI=1/C9H16N2O3/c1-2-3-6-10-8(14)11-9(4-5-9)7(12)13/h2-6H2,1H3,(H,12,13)(H2,10,11,14)

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Potential Energy
Epot(MMFF94)=-4.92226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.238 g/mol  logS: -1.19675  SlogP: 0.7029  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0626278  Sterimol/B1: 2.69337  Sterimol/B2: 3.37023  Sterimol/B3: 3.40037
  Sterimol/B4: 4.59896  Sterimol/L: 14.5133 
 
 Surface and Volume Properties
  Accessible surface: 442.019  Positive charged surface: 311.097  Negative charged surface: 130.921  Volume: 198.625
  Hydrophobic surface: 235.184  Hydrophilic surface: 206.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00458586
AURORAFEINCHEMIE-ZINC03956848