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MMsINC code: MMs00484213

Type: Ionized
Formula: C₁₃H₂₀N₃O₄+

SMILES:

Oc1ccc(cc1)CC([NH3+])C(=O)NC(C(O)C)C(=O)N

InChI:

InChI=1/C13H19N3O4/c1-7(17)11(12(15)19)16-13(20)10(14)6-8-2-4-9(18)5-3-8/h2-5,7,10-11,17-18H,6,14H2,1H3,(H2,15,19)(H,16,20)/p+1/t7-,10+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7659 kcal/mol

Physical Properties
Molecular Weight: 282.32 g/mol	logS: -1.30073	SlogP: -2.10393	Reactive groups: 0

Topological Properties
Globularity: 0.121961	Sterimol/B1: 2.36471	Sterimol/B2: 3.54767	Sterimol/B3: 4.6698
Sterimol/B4: 5.81123	Sterimol/L: 14.8997

Surface and Volume Properties
Accessible surface: 524.472	Positive charged surface: 344.284	Negative charged surface: 180.187	Volume: 267
Hydrophobic surface: 248.787	Hydrophilic surface: 275.685

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00484212
BACHEM-ZINC02561134