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IBS-ZINC02271082

 MMsINC code: MMs01820144
Type: Neutral
Formula: C16H25NO3
SMILES:   O(C(CN(CC)CC)COCc1ccccc1)C(=O)C
InChI:   InChI=1/C16H25NO3/c1-4-17(5-2)11-16(20-14(3)18)13-19-12-15-9-7-6-8-10-15/h6-10,16H,4-5,11-13H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.46892  SlogP: 2.7431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769462  Sterimol/B1: 2.11276  Sterimol/B2: 2.95002  Sterimol/B3: 4.33558
  Sterimol/B4: 7.905  Sterimol/L: 15.434 
 
 Surface and Volume Properties
  Accessible surface: 565.391  Positive charged surface: 391.581  Negative charged surface: 173.81  Volume: 300.375
  Hydrophobic surface: 492.092  Hydrophilic surface: 73.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01820145
IBS-ZINC02271082