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PUBCHEM-ZINC02020734

 MMsINC code: MMs02856035
Type: Ionized
Formula: C17H29N2O3+
SMILES:   O(C(=O)c1ccc(NCCC)cc1)CC(O)C[NH+](CC)CC
InChI:   InChI=1/C17H28N2O3/c1-4-11-18-15-9-7-14(8-10-15)17(21)22-13-16(20)12-19(5-2)6-3/h7-10,16,18,20H,4-6,11-13H2,1-3H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.43 g/mol  logS: -2.41743  SlogP: 0.9509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372297  Sterimol/B1: 2.88035  Sterimol/B2: 3.63952  Sterimol/B3: 3.83607
  Sterimol/B4: 7.61486  Sterimol/L: 19.0638 
 
 Surface and Volume Properties
  Accessible surface: 633.395  Positive charged surface: 471.288  Negative charged surface: 162.106  Volume: 330.75
  Hydrophobic surface: 478.322  Hydrophilic surface: 155.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02856034
PUBCHEM-ZINC02020734