MMsINC Database Search


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MMsINC code: MMs00773820

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1ccccc1CNc1ccccc1C(O)=O

InChI:

InChI=1/C14H12ClNO2/c15-12-7-3-1-5-10(12)9-16-13-8-4-2-6-11(13)14(17)18/h1-8,16H,9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2841 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -3.65293	SlogP: 3.9167	Reactive groups: 0

Topological Properties
Globularity: 0.0845931	Sterimol/B1: 2.38504	Sterimol/B2: 4.07184	Sterimol/B3: 5.63539
Sterimol/B4: 5.78961	Sterimol/L: 14.062

Surface and Volume Properties
Accessible surface: 474.612	Positive charged surface: 242.086	Negative charged surface: 232.526	Volume: 240.5
Hydrophobic surface: 380.231	Hydrophilic surface: 94.381

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

MMs00773821
CHEMBRIDGE-ZINC04636447