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PUBCHEM-ZINC02020725

 MMsINC code: MMs02856017
Type: Ionized
Formula: C16H27N2O3+
SMILES:   O(C(=O)c1ccc(NCCC)cc1)CC(O)C[NH2+]CCC
InChI:   InChI=1/C16H26N2O3/c1-3-9-17-11-15(19)12-21-16(20)13-5-7-14(8-6-13)18-10-4-2/h5-8,15,17-19H,3-4,9-12H2,1-2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -2.16104  SlogP: 0.9996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150848  Sterimol/B1: 2.43837  Sterimol/B2: 3.05953  Sterimol/B3: 3.55414
  Sterimol/B4: 6.88596  Sterimol/L: 21.2774 
 
 Surface and Volume Properties
  Accessible surface: 626.013  Positive charged surface: 469.199  Negative charged surface: 156.814  Volume: 313.375
  Hydrophobic surface: 466.076  Hydrophilic surface: 159.937
 
 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:


MMs02856016
PUBCHEM-ZINC02020725