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IBS-ZINC02273160

 MMsINC code: MMs01820884
Type: Neutral
Formula: C16H19NO4
SMILES:   O=C1c2c(N(CCCCCC)C(=O)C1C(O)=O)cccc2
InChI:   InChI=1/C16H19NO4/c1-2-3-4-7-10-17-12-9-6-5-8-11(12)14(18)13(15(17)19)16(20)21/h5-6,8-9,13H,2-4,7,10H2,1H3,(H,20,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.331 g/mol  logS: -3.76169  SlogP: 2.497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093481  Sterimol/B1: 2.95417  Sterimol/B2: 4.40372  Sterimol/B3: 4.68086
  Sterimol/B4: 5.48912  Sterimol/L: 15.3352 
 
 Surface and Volume Properties
  Accessible surface: 522.952  Positive charged surface: 332.439  Negative charged surface: 190.514  Volume: 278.375
  Hydrophobic surface: 351.185  Hydrophilic surface: 171.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01820885
IBS-ZINC02273160