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PUBCHEM-ZINC06453257

 MMsINC code: MMs03741814
Type: Ionized
Formula: C14H16NO5S-
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)/p-1/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.35 g/mol  logS: -3.28578  SlogP: 1.0295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884875  Sterimol/B1: 2.15618  Sterimol/B2: 3.65424  Sterimol/B3: 4.17492
  Sterimol/B4: 7.67787  Sterimol/L: 14.0035 
 
 Surface and Volume Properties
  Accessible surface: 527.959  Positive charged surface: 319.253  Negative charged surface: 208.706  Volume: 275.25
  Hydrophobic surface: 397.878  Hydrophilic surface: 130.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03741813
PUBCHEM-ZINC06453257