MMsINC Database Search


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MMsINC code: MMs02206536

Type: Ionized
Formula: C₁₇H₁₀ClN₂O₄-

SMILES:

Clc1ccc(cc1)C=1OC(=O)/C(/N=1)=C/Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C17H11ClN2O4/c18-12-6-4-10(5-7-12)15-20-14(17(23)24-15)9-19-13-3-1-2-11(8-13)16(21)22/h1-9,19H,(H,21,22)/p-1/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.268 kcal/mol

Physical Properties
Molecular Weight: 341.73 g/mol	logS: -5.6108	SlogP: 1.9604	Reactive groups: 0

Topological Properties
Globularity: 1.04736e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09827	Sterimol/B3: 4.18169
Sterimol/B4: 6.60141	Sterimol/L: 18.6522

Surface and Volume Properties
Accessible surface: 576.94	Positive charged surface: 231.921	Negative charged surface: 345.019	Volume: 293.625
Hydrophobic surface: 391.475	Hydrophilic surface: 185.465

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:

MMs02206535
NANOSIN-ZINC04420371