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MMsINC code: MMs02288727

Type: Ionized
Formula: C₁₂H₁₂ClN₂O₅-

SMILES:

Clc1ccc(OCC(=O)NC(CC(=O)N)C(=O)[O-])cc1

InChI:

InChI=1/C12H13ClN2O5/c13-7-1-3-8(4-2-7)20-6-11(17)15-9(12(18)19)5-10(14)16/h1-4,9H,5-6H2,(H2,14,16)(H,15,17)(H,18,19)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2327 kcal/mol

Physical Properties
Molecular Weight: 299.69 g/mol	logS: -2.75889	SlogP: -1.1711	Reactive groups: 0

Topological Properties
Globularity: 0.0410318	Sterimol/B1: 2.39861	Sterimol/B2: 3.21465	Sterimol/B3: 4.02972
Sterimol/B4: 6.17549	Sterimol/L: 16.2913

Surface and Volume Properties
Accessible surface: 521.454	Positive charged surface: 250.513	Negative charged surface: 270.941	Volume: 250.375
Hydrophobic surface: 301.052	Hydrophilic surface: 220.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02288726
NCID-ZINC01648589