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CHEMDIV-ZINC00215156

 MMsINC code: MMs00841592
Type: Neutral
Formula: C15H21NO5S
SMILES:   s1c(NC(=O)CCCC(O)=O)c(cc1C(C)C)C(OCC)=O
InChI:   InChI=1/C15H21NO5S/c1-4-21-15(20)10-8-11(9(2)3)22-14(10)16-12(17)6-5-7-13(18)19/h8-9H,4-7H2,1-3H3,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=33.3531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.401 g/mol  logS: -2.9393  SlogP: 3.2416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374152  Sterimol/B1: 2.56161  Sterimol/B2: 3.62125  Sterimol/B3: 3.62652
  Sterimol/B4: 10.3052  Sterimol/L: 17.1659 
 
 Surface and Volume Properties
  Accessible surface: 611.69  Positive charged surface: 416.261  Negative charged surface: 195.428  Volume: 305.625
  Hydrophobic surface: 384.203  Hydrophilic surface: 227.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00841593
CHEMDIV-ZINC00215156