MMsINC Database Search


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MMsINC code: MMs03025238

Type: Ionized
Formula: C₂₀H₁₁ClNO₂-

SMILES:

Clc1ccccc1-c1nc2c(c3c(cc2)cccc3)c(c1)C(=O)[O-]

InChI:

InChI=1/C20H12ClNO2/c21-16-8-4-3-7-14(16)18-11-15(20(23)24)19-13-6-2-1-5-12(13)9-10-17(19)22-18/h1-11H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3659 kcal/mol

Physical Properties
Molecular Weight: 332.766 g/mol	logS: -7.21062	SlogP: 4.0719	Reactive groups: 0

Topological Properties
Globularity: 0.0515619	Sterimol/B1: 3.45699	Sterimol/B2: 4.52921	Sterimol/B3: 4.63554
Sterimol/B4: 5.54073	Sterimol/L: 16.5177

Surface and Volume Properties
Accessible surface: 546.579	Positive charged surface: 221.165	Negative charged surface: 307.604	Volume: 299.875
Hydrophobic surface: 460.497	Hydrophilic surface: 86.082

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03025237
PUBCHEM-ZINC03623962