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NCID-ZINC01712898

 MMsINC code: MMs02339600
Type: Neutral
Formula: C10H17NO4
SMILES:   OC(=O)C1(CCC(N)(C(O)=O)C1(C)C)C
InChI:   InChI=1/C10H17NO4/c1-8(2)9(3,6(12)13)4-5-10(8,11)7(14)15/h4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=79.4694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.249 g/mol  logS: -0.38952  SlogP: 0.6794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.497554  Sterimol/B1: 2.14015  Sterimol/B2: 2.62393  Sterimol/B3: 4.74349
  Sterimol/B4: 5.63081  Sterimol/L: 10.2416 
 
 Surface and Volume Properties
  Accessible surface: 375.645  Positive charged surface: 243.135  Negative charged surface: 132.51  Volume: 197.375
  Hydrophobic surface: 150.802  Hydrophilic surface: 224.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02339601
NCID-ZINC01712898