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NCID-ZINC05618478

 MMsINC code: MMs02480875
Type: Neutral
Formula: C14H21NO7
SMILES:   O1C2(C(OCC)=O)C(NC(CC1=O)C2O)C(OC(C)(C)C)=O
InChI:   InChI=1/C14H21NO7/c1-5-20-12(19)14-9(11(18)22-13(2,3)4)15-7(10(14)17)6-8(16)21-14/h7,9-10,15,17H,5-6H2,1-4H3/t7-,9-,10+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=92.4443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.322 g/mol  logS: -1.86789  SlogP: -0.7218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177174  Sterimol/B1: 2.21914  Sterimol/B2: 3.86492  Sterimol/B3: 4.12467
  Sterimol/B4: 8.75766  Sterimol/L: 12.5622 
 
 Surface and Volume Properties
  Accessible surface: 508.164  Positive charged surface: 337.146  Negative charged surface: 171.018  Volume: 281.25
  Hydrophobic surface: 283.356  Hydrophilic surface: 224.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02480876
NCID-ZINC05618478