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PUBCHEM-ZINC00000704

 MMsINC code: MMs02625227
Type: Neutral
Formula: C15H23NO4
SMILES:   O(C(=O)c1ccc(N(CC(O)C)CC(O)C)cc1)CC
InChI:   InChI=1/C15H23NO4/c1-4-20-15(19)13-5-7-14(8-6-13)16(9-11(2)17)10-12(3)18/h5-8,11-12,17-18H,4,9-10H2,1-3H3/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.352 g/mol  logS: -2.27057  SlogP: 1.4313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492004  Sterimol/B1: 2.65739  Sterimol/B2: 3.47904  Sterimol/B3: 5.36028
  Sterimol/B4: 5.59135  Sterimol/L: 15.9829 
 
 Surface and Volume Properties
  Accessible surface: 551.572  Positive charged surface: 391.237  Negative charged surface: 160.336  Volume: 286
  Hydrophobic surface: 371.073  Hydrophilic surface: 180.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.