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NCID-ZINC05462703

 MMsINC code: MMs02464285
Type: Neutral
Formula: C12H19NO6
SMILES:   OC(C(O)C(O)C(O)CO)c1[nH]c(C)c(c1)C(=O)C
InChI:   InChI=1/C12H19NO6/c1-5-7(6(2)15)3-8(13-5)10(17)12(19)11(18)9(16)4-14/h3,9-14,16-19H,4H2,1-2H3/t9-,10+,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=91.5056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.285 g/mol  logS: 0.43246  SlogP: -1.27038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660672  Sterimol/B1: 2.33741  Sterimol/B2: 3.08552  Sterimol/B3: 3.92708
  Sterimol/B4: 6.58871  Sterimol/L: 15.3227 
 
 Surface and Volume Properties
  Accessible surface: 501.28  Positive charged surface: 329.084  Negative charged surface: 172.196  Volume: 249.25
  Hydrophobic surface: 260.721  Hydrophilic surface: 240.559
 
 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.