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MMsINC code: MMs01993049

Type: Ionized
Formula: C₁₅H₂₄NO₄+

SMILES:

O(CC(O)C[NH2+]C(CO)(C)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C15H23NO4/c1-11(18)12-4-6-14(7-5-12)20-9-13(19)8-16-15(2,3)10-17/h4-7,13,16-17,19H,8-10H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7893 kcal/mol

Physical Properties
Molecular Weight: 282.36 g/mol	logS: -1.73942	SlogP: -0.0368	Reactive groups: 0

Topological Properties
Globularity: 0.0338334	Sterimol/B1: 2.12178	Sterimol/B2: 3.42744	Sterimol/B3: 3.75476
Sterimol/B4: 5.68214	Sterimol/L: 18.9952

Surface and Volume Properties
Accessible surface: 563.984	Positive charged surface: 394.122	Negative charged surface: 169.862	Volume: 291.875
Hydrophobic surface: 395.71	Hydrophilic surface: 168.274

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01993048
IFLAB-ZINC02684796