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PUBCHEM-ZINC06453249

 MMsINC code: MMs03741802
Type: Neutral
Formula: C14H17NO5S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)C1CCCCC1C(O)=O
InChI:   InChI=1/C14H17NO5S/c1-20-14(19)10-6-7-21-12(10)15-11(16)8-4-2-3-5-9(8)13(17)18/h6-9H,2-5H2,1H3,(H,15,16)(H,17,18)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=47.7515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.358 g/mol  logS: -3.02533  SlogP: 2.3642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128104  Sterimol/B1: 2.54049  Sterimol/B2: 3.27025  Sterimol/B3: 4.66054
  Sterimol/B4: 7.03624  Sterimol/L: 14.2424 
 
 Surface and Volume Properties
  Accessible surface: 517.734  Positive charged surface: 344.089  Negative charged surface: 173.646  Volume: 273
  Hydrophobic surface: 395.142  Hydrophilic surface: 122.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03741803
PUBCHEM-ZINC06453249