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NCID-ZINC05662612

 MMsINC code: MMs02483599
Type: Neutral
Formula: C12H19NO5
SMILES:   O1C(C2OC(=O)C(NC(OC)=O)C2(C)C)C1(C)C
InChI:   InChI=1/C12H19NO5/c1-11(2)6(13-10(15)16-5)9(14)17-7(11)8-12(3,4)18-8/h6-8H,1-5H3,(H,13,15)/t6-,7+,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.286 g/mol  logS: -1.94815  SlogP: 0.84  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0877055  Sterimol/B1: 2.19932  Sterimol/B2: 2.5612  Sterimol/B3: 4.841
  Sterimol/B4: 5.72766  Sterimol/L: 15.5463 
 
 Surface and Volume Properties
  Accessible surface: 480.92  Positive charged surface: 321.422  Negative charged surface: 159.498  Volume: 243.75
  Hydrophobic surface: 335.371  Hydrophilic surface: 145.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.