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BACHEM-ZINC02555005

 MMsINC code: MMs00483594
Type: Neutral
Formula: C16H27NO6
SMILES:   O(C(=O)CCC(NC(OC(C)(C)C)=O)C(O)=O)C1CCCCC1
InChI:   InChI=1/C16H27NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-10-13(18)22-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=30.9899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.393 g/mol  logS: -2.7804  SlogP: 2.6204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0547771  Sterimol/B1: 2.50641  Sterimol/B2: 2.93437  Sterimol/B3: 5.1625
  Sterimol/B4: 8.35054  Sterimol/L: 17.9924 
 
 Surface and Volume Properties
  Accessible surface: 625.165  Positive charged surface: 443.225  Negative charged surface: 181.94  Volume: 319.625
  Hydrophobic surface: 418.356  Hydrophilic surface: 206.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00483595
BACHEM-ZINC02555005