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ACROSORGANICS-ZINC04284231

 MMsINC code: MMs00017993
Type: Neutral
Formula: C13H23NO4S
SMILES:   S1CCC(CC1)CC(NC(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C13H23NO4S/c1-13(2,3)18-12(17)14-10(11(15)16)8-9-4-6-19-7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.396 g/mol  logS: -2.63976  SlogP: 2.4976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129373  Sterimol/B1: 3.76885  Sterimol/B2: 3.78166  Sterimol/B3: 5.38982
  Sterimol/B4: 5.51073  Sterimol/L: 13.4228 
 
 Surface and Volume Properties
  Accessible surface: 528.103  Positive charged surface: 356.939  Negative charged surface: 171.164  Volume: 276
  Hydrophobic surface: 310.975  Hydrophilic surface: 217.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00017994
ACROSORGANICS-ZINC04284231