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IBS-ZINC02314770

 MMsINC code: MMs01830314
Type: Neutral
Formula: C15H19NO7S
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)CCC(O)=O
InChI:   InChI=1/C15H19NO7S/c1-4-22-14(20)11-8(3)12(15(21)23-5-2)24-13(11)16-9(17)6-7-10(18)19/h4-7H2,1-3H3,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=52.3363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.383 g/mol  logS: -3.04293  SlogP: 2.21322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446996  Sterimol/B1: 2.10755  Sterimol/B2: 2.38231  Sterimol/B3: 4.90073
  Sterimol/B4: 11.6637  Sterimol/L: 16.3349 
 
 Surface and Volume Properties
  Accessible surface: 631.9  Positive charged surface: 402.151  Negative charged surface: 229.749  Volume: 314.375
  Hydrophobic surface: 393.204  Hydrophilic surface: 238.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01830315
IBS-ZINC02314770