MMsINC Database Search


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MMsINC code: MMs02693755

Type: Neutral
Formula: C₁₄H₁₁ClO₃

SMILES:

Clc1ccc(OC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C14H11ClO3/c1-17-12-6-2-10(3-7-12)14(16)18-13-8-4-11(15)5-9-13/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1137 kcal/mol

Physical Properties
Molecular Weight: 262.692 g/mol	logS: -4.28361	SlogP: 3.5678	Reactive groups: 0

Topological Properties
Globularity: 0.0474217	Sterimol/B1: 2.33716	Sterimol/B2: 3.13434	Sterimol/B3: 3.43803
Sterimol/B4: 4.845	Sterimol/L: 17.3644

Surface and Volume Properties
Accessible surface: 484.105	Positive charged surface: 256.023	Negative charged surface: 228.082	Volume: 238.125
Hydrophobic surface: 442.72	Hydrophilic surface: 41.385

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.