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MMsINC code: MMs03071681

Type: Ionized
Formula: C₁₇H₁₁ClNO₃-

SMILES:

Clc1cc2c(nc(cc2C(=O)[O-])-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C17H12ClNO3/c1-22-12-5-2-10(3-6-12)16-9-14(17(20)21)13-8-11(18)4-7-15(13)19-16/h2-9H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7802 kcal/mol

Physical Properties
Molecular Weight: 312.732 g/mol	logS: -5.38312	SlogP: 2.9273	Reactive groups: 0

Topological Properties
Globularity: 0.0182063	Sterimol/B1: 2.56043	Sterimol/B2: 3.15209	Sterimol/B3: 4.50242
Sterimol/B4: 5.61491	Sterimol/L: 17.688

Surface and Volume Properties
Accessible surface: 531.521	Positive charged surface: 252.668	Negative charged surface: 268.926	Volume: 278
Hydrophobic surface: 420.195	Hydrophilic surface: 111.326

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03071680
PUBCHEM-ZINC03757121