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NCID-ZINC01725821

 MMsINC code: MMs02349607
Type: Neutral
Formula: C12H17NO9
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)/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=33.4329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.266 g/mol  logS: -1.32539  SlogP: -1.3863  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0419632  Sterimol/B1: 3.15072  Sterimol/B2: 3.27077  Sterimol/B3: 3.98365
  Sterimol/B4: 7.04245  Sterimol/L: 16.0656 
 
 Surface and Volume Properties
  Accessible surface: 559.551  Positive charged surface: 342.362  Negative charged surface: 217.189  Volume: 273.75
  Hydrophobic surface: 319.115  Hydrophilic surface: 240.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02349608
NCID-ZINC01725821