MMsINC Database Search


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MMsINC code: MMs02394166

Type: Neutral
Formula: C₁₃H₉Cl₂NO₂

SMILES:

Clc1ccc(Cl)cc1Nc1ccccc1C(O)=O

InChI:

InChI=1/C13H9Cl2NO2/c14-8-5-6-10(15)12(7-8)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5922 kcal/mol

Physical Properties
Molecular Weight: 282.126 g/mol	logS: -4.44318	SlogP: 4.4352	Reactive groups: 0

Topological Properties
Globularity: 0.228932	Sterimol/B1: 3.5991	Sterimol/B2: 4.91049	Sterimol/B3: 5.40043
Sterimol/B4: 5.76665	Sterimol/L: 12.2054

Surface and Volume Properties
Accessible surface: 457.363	Positive charged surface: 194.956	Negative charged surface: 262.407	Volume: 236.125
Hydrophobic surface: 370.658	Hydrophilic surface: 86.705

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs02394167
NCID-ZINC04696642