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ACROSORGANICS-ZINC00001396

 MMsINC code: MMs00002609
Type: Neutral
Formula: C16H22N2O5
SMILES:   OC(=O)CN(CC(=O)Nc1c(cccc1CC)CC)CC(O)=O
InChI:   InChI=1/C16H22N2O5/c1-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.361 g/mol  logS: -2.82792  SlogP: 1.22104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214937  Sterimol/B1: 2.51868  Sterimol/B2: 2.7934  Sterimol/B3: 6.90737
  Sterimol/B4: 9.00069  Sterimol/L: 14.0409 
 
 Surface and Volume Properties
  Accessible surface: 573.339  Positive charged surface: 368.87  Negative charged surface: 204.469  Volume: 304.5
  Hydrophobic surface: 330.781  Hydrophilic surface: 242.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00002610
ACROSORGANICS-ZINC00001396