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NCID-ZINC01725819

 MMsINC code: MMs02349603
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)=34.1001 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: 0.111455  Sterimol/B1: 3.48785  Sterimol/B2: 4.5555  Sterimol/B3: 4.69556
  Sterimol/B4: 6.76442  Sterimol/L: 15.8491 
 
 Surface and Volume Properties
  Accessible surface: 582.858  Positive charged surface: 352.138  Negative charged surface: 230.72  Volume: 275.125
  Hydrophobic surface: 327.793  Hydrophilic surface: 255.065
 
 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


MMs02349604
NCID-ZINC01725819