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IBS-ZINC00054962

 MMsINC code: MMs01728902
Type: Neutral
Formula: C16H24N2O4
SMILES:   O(CCN1CCN(CC1)C(OCC)=O)c1ccccc1OC
InChI:   InChI=1/C16H24N2O4/c1-3-21-16(19)18-10-8-17(9-11-18)12-13-22-15-7-5-4-6-14(15)20-2/h4-7H,3,8-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.378 g/mol  logS: -2.00298  SlogP: 1.8481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697636  Sterimol/B1: 3.88466  Sterimol/B2: 3.88963  Sterimol/B3: 4.40787
  Sterimol/B4: 5.23588  Sterimol/L: 18.4051 
 
 Surface and Volume Properties
  Accessible surface: 607.44  Positive charged surface: 487.274  Negative charged surface: 120.166  Volume: 308.5
  Hydrophobic surface: 537.168  Hydrophilic surface: 70.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01728903
IBS-ZINC00054962