MMsINC Database Search


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MMsINC code: MMs00475287

Type: Ionized
Formula: C₁₁H₁₂ClN₂O₃-

SMILES:

Clc1ccccc1CNC(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C11H13ClN2O3/c1-7(10(15)16)14-11(17)13-6-8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3,(H,15,16)(H2,13,14,17)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.56779 kcal/mol

Physical Properties
Molecular Weight: 255.681 g/mol	logS: -2.69002	SlogP: 0.544	Reactive groups: 1

Topological Properties
Globularity: 0.0934931	Sterimol/B1: 3.38959	Sterimol/B2: 3.56538	Sterimol/B3: 3.70901
Sterimol/B4: 4.69729	Sterimol/L: 14.4243

Surface and Volume Properties
Accessible surface: 465.301	Positive charged surface: 229.552	Negative charged surface: 235.75	Volume: 225.875
Hydrophobic surface: 304.935	Hydrophilic surface: 160.366

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:

MMs00475286
AURORAFEINCHEMIE-ZINC05427989