MMsINC Database Search


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MMsINC code: MMs02588671

Type: Neutral
Formula: C₁₆H₁₂ClNO₂

SMILES:

Clc1cc(NC(=O)C=2COc3c(C=2)cccc3)ccc1

InChI:

InChI=1/C16H12ClNO2/c17-13-5-3-6-14(9-13)18-16(19)12-8-11-4-1-2-7-15(11)20-10-12/h1-9H,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4919 kcal/mol

Physical Properties
Molecular Weight: 285.73 g/mol	logS: -4.80379	SlogP: 3.7545	Reactive groups: 0

Topological Properties
Globularity: 0.0122677	Sterimol/B1: 2.42207	Sterimol/B2: 3.04498	Sterimol/B3: 3.86786
Sterimol/B4: 4.83694	Sterimol/L: 16.4355

Surface and Volume Properties
Accessible surface: 507.975	Positive charged surface: 251.924	Negative charged surface: 256.051	Volume: 259.75
Hydrophobic surface: 448.762	Hydrophilic surface: 59.213

Pharmacophoric Properties
Hydrogen bond donors: 1	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.