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PUBCHEM-ZINC06453264

 MMsINC code: MMs03741819
Type: Neutral
Formula: C15H17NO5S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)C1C2CC(CC2)C1C(O)=O
InChI:   InChI=1/C15H17NO5S/c1-21-15(20)9-4-5-22-13(9)16-12(17)10-7-2-3-8(6-7)11(10)14(18)19/h4-5,7-8,10-11H,2-3,6H2,1H3,(H,16,17)(H,18,19)/t7-,8+,10+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=65.1621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.369 g/mol  logS: -3.43851  SlogP: 2.2201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632749  Sterimol/B1: 2.91121  Sterimol/B2: 3.36205  Sterimol/B3: 3.78064
  Sterimol/B4: 7.89531  Sterimol/L: 14.4117 
 
 Surface and Volume Properties
  Accessible surface: 527.186  Positive charged surface: 338.454  Negative charged surface: 188.732  Volume: 282.875
  Hydrophobic surface: 402.881  Hydrophilic surface: 124.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03741820
PUBCHEM-ZINC06453264