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NCID-ZINC01712900

 MMsINC code: MMs02339605
Type: Ionized
Formula: C10H15NO4-2
SMILES:   O=C([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)/p-2/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=93.6777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.233 g/mol  logS: -0.91042  SlogP: -1.99  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.556573  Sterimol/B1: 2.15402  Sterimol/B2: 2.46431  Sterimol/B3: 4.84731
  Sterimol/B4: 5.6828  Sterimol/L: 10.3498 
 
 Surface and Volume Properties
  Accessible surface: 367.673  Positive charged surface: 203.295  Negative charged surface: 164.379  Volume: 197.875
  Hydrophobic surface: 163.611  Hydrophilic surface: 204.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs02339604
NCID-ZINC01712900