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NCID-ZINC01725820

 MMsINC code: MMs02349606
Type: Ionized
Formula: C12H16NO9-
SMILES:   O(C(C(OC(=O)C)C(=O)[O-])C(=O)NCC(OCC)=O)C(=O)C
InChI:   InChI=1/C12H17NO9/c1-4-20-8(16)5-13-11(17)9(21-6(2)14)10(12(18)19)22-7(3)15/h9-10H,4-5H2,1-3H3,(H,13,17)(H,18,19)/p-1/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=29.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.258 g/mol  logS: -1.58584  SlogP: -2.721  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0983662  Sterimol/B1: 3.1466  Sterimol/B2: 5.58745  Sterimol/B3: 5.59674
  Sterimol/B4: 6.03212  Sterimol/L: 15.3623 
 
 Surface and Volume Properties
  Accessible surface: 579.754  Positive charged surface: 333.176  Negative charged surface: 246.578  Volume: 271.25
  Hydrophobic surface: 327.355  Hydrophilic surface: 252.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs02349605
NCID-ZINC01725820