MMsINC Database Search


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MMsINC code: MMs01111850

Type: Ionized
Formula: C₁₇H₁₀ClN₂O₃-

SMILES:

Clc1cc(NC(=O)\C(=C/c2ccc(cc2)C(=O)[O-])\C#N)ccc1

InChI:

InChI=1/C17H11ClN2O3/c18-14-2-1-3-15(9-14)20-16(21)13(10-19)8-11-4-6-12(7-5-11)17(22)23/h1-9H,(H,20,21)(H,22,23)/p-1/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9209 kcal/mol

Physical Properties
Molecular Weight: 325.731 g/mol	logS: -5.21179	SlogP: 2.24918	Reactive groups: 0

Topological Properties
Globularity: 0.0413154	Sterimol/B1: 3.05545	Sterimol/B2: 3.64405	Sterimol/B3: 3.64632
Sterimol/B4: 5.9775	Sterimol/L: 18.0509

Surface and Volume Properties
Accessible surface: 559.496	Positive charged surface: 226.786	Negative charged surface: 332.71	Volume: 288.75
Hydrophobic surface: 374.838	Hydrophilic surface: 184.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01111849
CHEMSTAR-ZINC04211368