MMsINC Database Search


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MMsINC code: MMs02215271

Type: Neutral
Formula: C₁₆H₉Cl₂NO₂

SMILES:

Clc1cc(Cl)cc2c1nc(cc2C(O)=O)-c1ccccc1

InChI:

InChI=1/C16H9Cl2NO2/c17-10-6-11-12(16(20)21)8-14(9-4-2-1-3-5-9)19-15(11)13(18)7-10/h1-8H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3841 kcal/mol

Physical Properties
Molecular Weight: 318.159 g/mol	logS: -5.80658	SlogP: 4.9068	Reactive groups: 0

Topological Properties
Globularity: 0.00010371	Sterimol/B1: 2.10609	Sterimol/B2: 2.1082	Sterimol/B3: 5.52167
Sterimol/B4: 6.32296	Sterimol/L: 15.4148

Surface and Volume Properties
Accessible surface: 506.382	Positive charged surface: 192.898	Negative charged surface: 302.413	Volume: 269.75
Hydrophobic surface: 398.696	Hydrophilic surface: 107.686

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02215272
NCID-ZINC00394616