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NCID-ZINC01736095

 MMsINC code: MMs02357771
Type: Neutral
Formula: C16H25NO7
SMILES:   O=C1NC(C(OCC)=O)(C(OCC)=O)C(C(C)C)C1C(OCC)=O
InChI:   InChI=1/C16H25NO7/c1-6-22-13(19)10-11(9(4)5)16(17-12(10)18,14(20)23-7-2)15(21)24-8-3/h9-11H,6-8H2,1-5H3,(H,17,18)/t10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.376 g/mol  logS: -3.30855  SlogP: 0.4327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112074  Sterimol/B1: 3.16696  Sterimol/B2: 4.64912  Sterimol/B3: 5.09436
  Sterimol/B4: 6.96116  Sterimol/L: 15.3338 
 
 Surface and Volume Properties
  Accessible surface: 595.157  Positive charged surface: 411.876  Negative charged surface: 183.281  Volume: 317.5
  Hydrophobic surface: 380.372  Hydrophilic surface: 214.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.