MMsINC Database Search


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MMsINC code: MMs00474026

Type: Ionized
Formula: C₁₂H₁₄ClN₂O₃-

SMILES:

Clc1ccc(cc1)CCNC(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C12H15ClN2O3/c1-8(11(16)17)15-12(18)14-7-6-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,16,17)(H2,14,15,18)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2177 kcal/mol

Physical Properties
Molecular Weight: 269.708 g/mol	logS: -2.75149	SlogP: 0.32007	Reactive groups: 1

Topological Properties
Globularity: 0.0450173	Sterimol/B1: 2.41532	Sterimol/B2: 3.0656	Sterimol/B3: 3.50345
Sterimol/B4: 5.00985	Sterimol/L: 17.6711

Surface and Volume Properties
Accessible surface: 507.195	Positive charged surface: 259.023	Negative charged surface: 248.172	Volume: 242.875
Hydrophobic surface: 343.112	Hydrophilic surface: 164.083

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00474025
AURORAFEINCHEMIE-ZINC05345444