MMsINC Database Search


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MMsINC code: MMs00597473

Type: Ionized
Formula: C₁₅H₇ClNO₄-

SMILES:

Clc1ccc(cc1N1C(=O)c2c(cccc2)C1=O)C(=O)[O-]

InChI:

InChI=1/C15H8ClNO4/c16-11-6-5-8(15(20)21)7-12(11)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-7H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8416 kcal/mol

Physical Properties
Molecular Weight: 300.677 g/mol	logS: -4.72273	SlogP: 1.5041	Reactive groups: 0

Topological Properties
Globularity: 0.0339468	Sterimol/B1: 2.99558	Sterimol/B2: 3.05151	Sterimol/B3: 3.7359
Sterimol/B4: 5.91845	Sterimol/L: 14.5811

Surface and Volume Properties
Accessible surface: 472.146	Positive charged surface: 184.056	Negative charged surface: 288.089	Volume: 249
Hydrophobic surface: 316.598	Hydrophilic surface: 155.548

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

search links for this molecule:

Parent related molecule:

MMs00597472
CHEMBRIDGE-ZINC00238795