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CHEMBRIDGE-ZINC04124319

 MMsINC code: MMs00762372
Type: Neutral
Formula: C18H23NO5S
SMILES:   s1c(NC(=O)C2CC=CCC2C(O)=O)c(cc1C(C)C)C(OCC)=O
InChI:   InChI=1/C18H23NO5S/c1-4-24-18(23)13-9-14(10(2)3)25-16(13)19-15(20)11-7-5-6-8-12(11)17(21)22/h5-6,9-12H,4,7-8H2,1-3H3,(H,19,20)(H,21,22)/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=46.8668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.45 g/mol  logS: -2.90515  SlogP: 3.6537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129821  Sterimol/B1: 2.552  Sterimol/B2: 4.06021  Sterimol/B3: 4.6028
  Sterimol/B4: 10.3209  Sterimol/L: 14.0012 
 
 Surface and Volume Properties
  Accessible surface: 623.775  Positive charged surface: 434.956  Negative charged surface: 188.819  Volume: 340.25
  Hydrophobic surface: 423.012  Hydrophilic surface: 200.763
 
 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


MMs00762373
CHEMBRIDGE-ZINC04124319