MMsINC Database Search


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MMsINC code: MMs00830929

Type: Ionized
Formula: C₁₆H₉ClNO₂-

SMILES:

Clc1cc2c(nc(cc2C(=O)[O-])-c2ccccc2)cc1

InChI:

InChI=1/C16H10ClNO2/c17-11-6-7-14-12(8-11)13(16(19)20)9-15(18-14)10-4-2-1-3-5-10/h1-9H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4397 kcal/mol

Physical Properties
Molecular Weight: 282.706 g/mol	logS: -5.33274	SlogP: 2.9187	Reactive groups: 0

Topological Properties
Globularity: 0.0205912	Sterimol/B1: 2.59856	Sterimol/B2: 2.90697	Sterimol/B3: 4.01268
Sterimol/B4: 6.13611	Sterimol/L: 15.4826

Surface and Volume Properties
Accessible surface: 482.79	Positive charged surface: 191.077	Negative charged surface: 283.021	Volume: 252.625
Hydrophobic surface: 383.546	Hydrophilic surface: 99.244

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:

MMs00830928
CHEMDIV-ZINC00076315