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NCID-ZINC05850931

 MMsINC code: MMs02507865
Type: Neutral
Formula: C11H19NO5S
SMILES:   S(CC(OCC)=O)C1NC(CC1OC)C(OC)=O
InChI:   InChI=1/C11H19NO5S/c1-4-17-9(13)6-18-10-8(15-2)5-7(12-10)11(14)16-3/h7-8,10,12H,4-6H2,1-3H3/t7-,8-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.341 g/mol  logS: -1.86689  SlogP: 0.1587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0806625  Sterimol/B1: 3.00246  Sterimol/B2: 4.15656  Sterimol/B3: 4.76747
  Sterimol/B4: 7.03133  Sterimol/L: 14.9743 
 
 Surface and Volume Properties
  Accessible surface: 538.142  Positive charged surface: 425.741  Negative charged surface: 112.401  Volume: 257
  Hydrophobic surface: 394.04  Hydrophilic surface: 144.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.