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NCID-ZINC01696250

 MMsINC code: MMs02327028
Type: Neutral
Formula: C9H16N2O4
SMILES:   OC(=O)C(NC(=O)C1(N)CCCC1)CO
InChI:   InChI=1/C9H16N2O4/c10-9(3-1-2-4-9)8(15)11-6(5-12)7(13)14/h6,12H,1-5,10H2,(H,11,15)(H,13,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=50.0635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.237 g/mol  logS: -0.20369  SlogP: -1.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115971  Sterimol/B1: 2.82144  Sterimol/B2: 3.40963  Sterimol/B3: 3.5934
  Sterimol/B4: 4.43236  Sterimol/L: 12.3218 
 
 Surface and Volume Properties
  Accessible surface: 423.302  Positive charged surface: 300.521  Negative charged surface: 122.781  Volume: 197.125
  Hydrophobic surface: 224.637  Hydrophilic surface: 198.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02327029
NCID-ZINC01696250