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PUBCHEM-ZINC06159287

 MMsINC code: MMs03570405
Type: Neutral
Formula: C20H30N2O5
SMILES:   O1CCCC1CNC(=O)C(NC(OC(C)(C)C)=O)COCc1ccccc1
InChI:   InChI=1/C20H30N2O5/c1-20(2,3)27-19(24)22-17(14-25-13-15-8-5-4-6-9-15)18(23)21-12-16-10-7-11-26-16/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,21,23)(H,22,24)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.469 g/mol  logS: -3.59969  SlogP: 2.6581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554735  Sterimol/B1: 2.28815  Sterimol/B2: 3.82971  Sterimol/B3: 4.54879
  Sterimol/B4: 10.7088  Sterimol/L: 18.0407 
 
 Surface and Volume Properties
  Accessible surface: 705.992  Positive charged surface: 509.334  Negative charged surface: 196.657  Volume: 378.25
  Hydrophobic surface: 567.548  Hydrophilic surface: 138.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.