MMsINC Database Search


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MMsINC code: MMs00499222

Type: Ionized
Formula: C₁₈H₁₃ClNO₃-

SMILES:

Clc1ccc(cc1)C(=O)CC(C(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H14ClNO3/c19-12-7-5-11(6-8-12)17(21)9-14(18(22)23)15-10-20-16-4-2-1-3-13(15)16/h1-8,10,14,20H,9H2,(H,22,23)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6251 kcal/mol

Physical Properties
Molecular Weight: 326.759 g/mol	logS: -4.55612	SlogP: 2.9278	Reactive groups: 0

Topological Properties
Globularity: 0.0654687	Sterimol/B1: 2.097	Sterimol/B2: 2.55224	Sterimol/B3: 5.50752
Sterimol/B4: 5.60092	Sterimol/L: 17.6915

Surface and Volume Properties
Accessible surface: 552.902	Positive charged surface: 238.799	Negative charged surface: 310.286	Volume: 294.125
Hydrophobic surface: 410.328	Hydrophilic surface: 142.574

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00499221
CHEMBLOCK-ZINC00110179