MMsINC Database Search


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MMsINC code: MMs00547567

Type: Ionized
Formula: C₁₆H₉ClNO₃-

SMILES:

Clc1ccc(cc1)-c1cc2n(C=CC=C2)c1C(=O)C(=O)[O-]

InChI:

InChI=1/C16H10ClNO3/c17-11-6-4-10(5-7-11)13-9-12-3-1-2-8-18(12)14(13)15(19)16(20)21/h1-9H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8387 kcal/mol

Physical Properties
Molecular Weight: 298.705 g/mol	logS: -4.65061	SlogP: 2.2386	Reactive groups: 0

Topological Properties
Globularity: 0.0815902	Sterimol/B1: 3.33029	Sterimol/B2: 3.37584	Sterimol/B3: 4.0769
Sterimol/B4: 6.03465	Sterimol/L: 15.0278

Surface and Volume Properties
Accessible surface: 483.422	Positive charged surface: 184.311	Negative charged surface: 299.112	Volume: 261.5
Hydrophobic surface: 378.53	Hydrophilic surface: 104.892

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

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Parent related molecule:

MMs00547566
CHEMBLOCK-ZINC04342660