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MMsINC code: MMs00483690

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)C(N)C)C(OCC)=O

InChI:

InChI=1/C14H20N2O4/c1-3-20-14(19)12(16-13(18)9(2)15)8-10-4-6-11(17)7-5-10/h4-7,9,12,17H,3,8,15H2,1-2H3,(H,16,18)/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6506 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -1.98448	SlogP: 0.32977	Reactive groups: 0

Topological Properties
Globularity: 0.0611627	Sterimol/B1: 3.03973	Sterimol/B2: 3.05894	Sterimol/B3: 4.35976
Sterimol/B4: 7.69592	Sterimol/L: 14.7237

Surface and Volume Properties
Accessible surface: 519.782	Positive charged surface: 355.06	Negative charged surface: 164.722	Volume: 271.625
Hydrophobic surface: 318.008	Hydrophilic surface: 201.774

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs00483691
BACHEM-ZINC02556520