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PUBCHEM-ZINC01853477

 MMsINC code: MMs02827050
Type: Ionized
Formula: C18H31N2O4+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ccc(NC(OCCCC)=O)cc1
InChI:   InChI=1/C18H30N2O4/c1-5-6-11-23-17(22)20-14-7-9-16(10-8-14)24-13-15(21)12-19-18(2,3)4/h7-10,15,19,21H,5-6,11-13H2,1-4H3,(H,20,22)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.456 g/mol  logS: -3.28001  SlogP: 2.1368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336426  Sterimol/B1: 3.32376  Sterimol/B2: 3.50714  Sterimol/B3: 4.0817
  Sterimol/B4: 5.00539  Sterimol/L: 23.1023 
 
 Surface and Volume Properties
  Accessible surface: 685.57  Positive charged surface: 504.013  Negative charged surface: 181.557  Volume: 355.125
  Hydrophobic surface: 508.053  Hydrophilic surface: 177.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02827049
PUBCHEM-ZINC01853477