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PUBCHEM-ZINC03643030

 MMsINC code: MMs03032081
Type: Ionized
Formula: C16H27N2O3+
SMILES:   O(CC(=O)NCC[NH+](CC)CC)c1ccc(OCC)cc1
InChI:   InChI=1/C16H26N2O3/c1-4-18(5-2)12-11-17-16(19)13-21-15-9-7-14(8-10-15)20-6-3/h7-10H,4-6,11-13H2,1-3H3,(H,17,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -2.51334  SlogP: 0.505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295003  Sterimol/B1: 2.1364  Sterimol/B2: 2.71286  Sterimol/B3: 4.19135
  Sterimol/B4: 6.46763  Sterimol/L: 20.328 
 
 Surface and Volume Properties
  Accessible surface: 630.426  Positive charged surface: 468.12  Negative charged surface: 162.306  Volume: 316.25
  Hydrophobic surface: 487.547  Hydrophilic surface: 142.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03032080
PUBCHEM-ZINC03643030