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MMsINC code: MMs00838620

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₃-

SMILES:

Clc1ccc(N(C(=O)Cc2c3c([nH]c2C(=O)[O-])cccc3)C)cc1

InChI:

InChI=1/C18H15ClN2O3/c1-21(12-8-6-11(19)7-9-12)16(22)10-14-13-4-2-3-5-15(13)20-17(14)18(23)24/h2-9,20H,10H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3087 kcal/mol

Physical Properties
Molecular Weight: 341.774 g/mol	logS: -4.71731	SlogP: 2.39027	Reactive groups: 0

Topological Properties
Globularity: 0.125432	Sterimol/B1: 2.30826	Sterimol/B2: 3.76648	Sterimol/B3: 5.86737
Sterimol/B4: 5.91396	Sterimol/L: 16.6203

Surface and Volume Properties
Accessible surface: 553.421	Positive charged surface: 273.138	Negative charged surface: 276.34	Volume: 307.625
Hydrophobic surface: 438.616	Hydrophilic surface: 114.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00838619
CHEMDIV-ZINC00201574