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MMsINC code: MMs00484500

Type: Neutral
Formula: C₁₅H₂₃N₃O₄

SMILES:

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

InChI:

InChI=1/C15H23N3O4/c16-8-2-1-3-12(17)14(20)18-13(15(21)22)9-10-4-6-11(19)7-5-10/h4-7,12-13,19H,1-3,8-9,16-17H2,(H,18,20)(H,21,22)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7035 kcal/mol

Physical Properties
Molecular Weight: 309.366 g/mol	logS: -1.2144	SlogP: -0.03963	Reactive groups: 0

Topological Properties
Globularity: 0.0925995	Sterimol/B1: 2.28933	Sterimol/B2: 4.31163	Sterimol/B3: 5.68437
Sterimol/B4: 7.48852	Sterimol/L: 16.6383

Surface and Volume Properties
Accessible surface: 584.973	Positive charged surface: 410.795	Negative charged surface: 174.178	Volume: 300.25
Hydrophobic surface: 304.475	Hydrophilic surface: 280.498

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs00484501
BACHEM-ZINC02575122