MMsINC Database Search


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MMsINC code: MMs00692786

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1ccc(NC(OCc2ccccc2)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.312 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -4.16598	SlogP: 4.3551	Reactive groups: 0

Topological Properties
Globularity: 0.0428534	Sterimol/B1: 2.92033	Sterimol/B2: 3.35819	Sterimol/B3: 3.57644
Sterimol/B4: 4.01646	Sterimol/L: 17.444

Surface and Volume Properties
Accessible surface: 501.722	Positive charged surface: 248.784	Negative charged surface: 252.938	Volume: 241.25
Hydrophobic surface: 436.662	Hydrophilic surface: 65.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.