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CHEMBRIDGE-ZINC04893999

 MMsINC code: MMs00809268
Type: Neutral
Formula: C17H21NO5S
SMILES:   s1c(NC(=O)C2CC=CCC2C(O)=O)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C17H21NO5S/c1-3-10-9-13(17(22)23-4-2)15(24-10)18-14(19)11-7-5-6-8-12(11)16(20)21/h5-6,9,11-12H,3-4,7-8H2,1-2H3,(H,18,19)(H,20,21)/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=42.0852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.423 g/mol  logS: -2.70338  SlogP: 3.09267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103517  Sterimol/B1: 2.42066  Sterimol/B2: 3.82706  Sterimol/B3: 4.43506
  Sterimol/B4: 9.99407  Sterimol/L: 14.3149 
 
 Surface and Volume Properties
  Accessible surface: 604.486  Positive charged surface: 422.953  Negative charged surface: 181.532  Volume: 320.125
  Hydrophobic surface: 422.062  Hydrophilic surface: 182.424
 
 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


MMs00809269
CHEMBRIDGE-ZINC04893999