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PUBCHEM-ZINC02764944

 MMsINC code: MMs02919854
Type: Neutral
Formula: C19H27NO5S
SMILES:   s1c2c(CCCCCCC2)c(C(OCC)=O)c1NC(=O)CCCC(O)=O
InChI:   InChI=1/C19H27NO5S/c1-2-25-19(24)17-13-9-6-4-3-5-7-10-14(13)26-18(17)20-15(21)11-8-12-16(22)23/h2-12H2,1H3,(H,20,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=86.6529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.493 g/mol  logS: -4.85684  SlogP: 4.16724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680562  Sterimol/B1: 2.55837  Sterimol/B2: 2.96193  Sterimol/B3: 5.00434
  Sterimol/B4: 10.5023  Sterimol/L: 17.6389 
 
 Surface and Volume Properties
  Accessible surface: 640.138  Positive charged surface: 440.824  Negative charged surface: 199.314  Volume: 358.25
  Hydrophobic surface: 456.42  Hydrophilic surface: 183.718
 
 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


MMs02919855
PUBCHEM-ZINC02764944