MMsINC Database Search


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MMsINC code: MMs02308072

Type: Ionized
Formula: C₁₇H₁₁ClNO₂-

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2C)c(c1)C(=O)[O-]

InChI:

InChI=1/C17H12ClNO2/c1-10-3-2-4-13-14(17(20)21)9-15(19-16(10)13)11-5-7-12(18)8-6-11/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)=67.5192 kcal/mol

Physical Properties
Molecular Weight: 296.733 g/mol	logS: -5.49321	SlogP: 3.22712	Reactive groups: 0

Topological Properties
Globularity: 0.0276245	Sterimol/B1: 2.2621	Sterimol/B2: 2.39046	Sterimol/B3: 3.19521
Sterimol/B4: 9.00265	Sterimol/L: 15.4575

Surface and Volume Properties
Accessible surface: 503.91	Positive charged surface: 208.827	Negative charged surface: 285.126	Volume: 271.25
Hydrophobic surface: 411.196	Hydrophilic surface: 92.714

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:

MMs02308071
NCID-ZINC01671982