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IBS-ZINC02112569

 MMsINC code: MMs01787917
Type: Neutral
Formula: C17H23NO4
SMILES:   O(C(=O)C(CO)c1ccccc1)C1CC2N(C(CC2O)C1)C
InChI:   InChI=1/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13+,14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.374 g/mol  logS: -2.09844  SlogP: 0.9017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1149  Sterimol/B1: 2.9915  Sterimol/B2: 3.7574  Sterimol/B3: 4.87685
  Sterimol/B4: 5.57204  Sterimol/L: 15.4836 
 
 Surface and Volume Properties
  Accessible surface: 545.829  Positive charged surface: 413.96  Negative charged surface: 131.869  Volume: 298.75
  Hydrophobic surface: 446.038  Hydrophilic surface: 99.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs01787918
IBS-ZINC02112569