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IBS-ZINC04769733

 MMsINC code: MMs01892299
Type: Neutral
Formula: C18H27NO4
SMILES:   O1CCN(CC1)CC(OC(=O)CCC)COCc1ccccc1
InChI:   InChI=1/C18H27NO4/c1-2-6-18(20)23-17(13-19-9-11-21-12-10-19)15-22-14-16-7-4-3-5-8-16/h3-5,7-8,17H,2,6,9-15H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.417 g/mol  logS: -2.82297  SlogP: 2.5137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145607  Sterimol/B1: 2.34978  Sterimol/B2: 3.37952  Sterimol/B3: 4.97943
  Sterimol/B4: 8.93673  Sterimol/L: 15.2484 
 
 Surface and Volume Properties
  Accessible surface: 618.302  Positive charged surface: 473.999  Negative charged surface: 144.303  Volume: 329.125
  Hydrophobic surface: 558.621  Hydrophilic surface: 59.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01892300
IBS-ZINC04769733