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NCID-ZINC04530280

 MMsINC code: MMs02389896
Type: Neutral
Formula: C12H17NO6
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)Nc1ccccc1
InChI:   InChI=1/C12H17NO6/c14-6-8(15)9(16)10(17)11(18)12(19)13-7-4-2-1-3-5-7/h1-5,8-11,14-18H,6H2,(H,13,19)/t8-,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=109.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.269 g/mol  logS: -0.57427  SlogP: -1.939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656654  Sterimol/B1: 2.64556  Sterimol/B2: 3.36394  Sterimol/B3: 4.31725
  Sterimol/B4: 4.35855  Sterimol/L: 16.1889 
 
 Surface and Volume Properties
  Accessible surface: 481.713  Positive charged surface: 307.122  Negative charged surface: 174.59  Volume: 243
  Hydrophobic surface: 274.187  Hydrophilic surface: 207.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.