MMsINC Database Search


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MMsINC code: MMs02140089

Type: Ionized
Formula: C₁₂H₉ClNO₃-

SMILES:

Clc1cc2c(N(C=C(C(=O)[O-])C2=O)CC)cc1

InChI:

InChI=1/C12H10ClNO3/c1-2-14-6-9(12(16)17)11(15)8-5-7(13)3-4-10(8)14/h3-6H,2H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6066 kcal/mol

Physical Properties
Molecular Weight: 250.661 g/mol	logS: -3.36599	SlogP: 0.9964	Reactive groups: 1

Topological Properties
Globularity: 0.0770037	Sterimol/B1: 2.15661	Sterimol/B2: 2.51961	Sterimol/B3: 3.49941
Sterimol/B4: 8.16015	Sterimol/L: 12.4312

Surface and Volume Properties
Accessible surface: 426.054	Positive charged surface: 183.997	Negative charged surface: 242.057	Volume: 214.625
Hydrophobic surface: 266.715	Hydrophilic surface: 159.339

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:

MMs02140088
MAYBRIDGE-ZINC00143551