MMsINC Database Search


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MMsINC code: MMs01072274

Type: Ionized
Formula: C₁₆H₈Cl₂NO₂-

SMILES:

Clc1cc(Cl)ccc1-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7387 kcal/mol

Physical Properties
Molecular Weight: 317.151 g/mol	logS: -6.06703	SlogP: 3.5721	Reactive groups: 0

Topological Properties
Globularity: 0.0806283	Sterimol/B1: 3.4202	Sterimol/B2: 3.60694	Sterimol/B3: 4.6878
Sterimol/B4: 6.33394	Sterimol/L: 15.4462

Surface and Volume Properties
Accessible surface: 506.338	Positive charged surface: 176.4	Negative charged surface: 322.403	Volume: 267.125
Hydrophobic surface: 411.88	Hydrophilic surface: 94.458

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:

MMs01072273
CHEMSTAR-ZINC00035874