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NCID-ZINC05665303

 MMsINC code: MMs02485744
Type: Neutral
Formula: C15H21NO7
SMILES:   O1C(COC(=O)C(C)(C)C)C(O)C(O)C1N1C=CC(O)=CC1=O
InChI:   InChI=1/C15H21NO7/c1-15(2,3)14(21)22-7-9-11(19)12(20)13(23-9)16-5-4-8(17)6-10(16)18/h4-6,9,11-13,17,19-20H,7H2,1-3H3/t9-,11-,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=95.7245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.333 g/mol  logS: -1.0464  SlogP: -0.1798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101242  Sterimol/B1: 2.67621  Sterimol/B2: 4.06521  Sterimol/B3: 4.85756
  Sterimol/B4: 6.75793  Sterimol/L: 15.3272 
 
 Surface and Volume Properties
  Accessible surface: 569.33  Positive charged surface: 378.219  Negative charged surface: 191.111  Volume: 294.125
  Hydrophobic surface: 331.784  Hydrophilic surface: 237.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.