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NCID-ZINC05462705

 MMsINC code: MMs02464286
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)=88.4449 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: 0.0633104  Sterimol/B1: 2.3519  Sterimol/B2: 2.51425  Sterimol/B3: 4.50179
  Sterimol/B4: 6.59433  Sterimol/L: 15.3171 
 
 Surface and Volume Properties
  Accessible surface: 497.802  Positive charged surface: 327.135  Negative charged surface: 170.667  Volume: 250.25
  Hydrophobic surface: 255.657  Hydrophilic surface: 242.145
 
 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.