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MMsINC code: MMs02856837

Type: Ionized
Formula: C₁₆H₂₇N₂O₄+

SMILES:

O(CC(O)C[NH2+]C(C)(C)C)c1cc(NC(OCC)=O)ccc1

InChI:

InChI=1/C16H26N2O4/c1-5-21-15(20)18-12-7-6-8-14(9-12)22-11-13(19)10-17-16(2,3)4/h6-9,13,17,19H,5,10-11H2,1-4H3,(H,18,20)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6702 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -2.56302	SlogP: 1.3566	Reactive groups: 0

Topological Properties
Globularity: 0.0246779	Sterimol/B1: 2.47077	Sterimol/B2: 3.53492	Sterimol/B3: 3.68057
Sterimol/B4: 7.69983	Sterimol/L: 19.8602

Surface and Volume Properties
Accessible surface: 633.732	Positive charged surface: 457.704	Negative charged surface: 176.028	Volume: 322
Hydrophobic surface: 451.055	Hydrophilic surface: 182.677

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:

MMs02856836
PUBCHEM-ZINC02021757