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MMsINC code: MMs03144293

Type: Ionized
Formula: C₁₂H₁₃NO₄-2

SMILES:

O=C([O-])C(Cc1ccc(N)cc1)CCC(=O)[O-]

InChI:

InChI=1/C12H15NO4/c13-10-4-1-8(2-5-10)7-9(12(16)17)3-6-11(14)15/h1-2,4-5,9H,3,6-7,13H2,(H,14,15)(H,16,17)/p-2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.709 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -1.49354	SlogP: -1.29253	Reactive groups: 0

Topological Properties
Globularity: 0.13419	Sterimol/B1: 2.35742	Sterimol/B2: 4.60685	Sterimol/B3: 4.60753
Sterimol/B4: 5.15878	Sterimol/L: 13.1467

Surface and Volume Properties
Accessible surface: 451.423	Positive charged surface: 237.231	Negative charged surface: 214.192	Volume: 218.75
Hydrophobic surface: 213.962	Hydrophilic surface: 237.461

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

MMs03144292
PUBCHEM-ZINC04638526