MMsINC Database Search


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MMsINC code: MMs02376030

Type: Neutral
Formula: C₁₆H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)-c1onc(c1)-c1ccc(OC)cc1

InChI:

InChI=1/C16H12ClNO2/c1-19-14-8-4-11(5-9-14)15-10-16(20-18-15)12-2-6-13(17)7-3-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4601 kcal/mol

Physical Properties
Molecular Weight: 285.73 g/mol	logS: -5.60626	SlogP: 4.6706	Reactive groups: 0

Topological Properties
Globularity: 0.00268314	Sterimol/B1: 2.37478	Sterimol/B2: 2.37532	Sterimol/B3: 3.02394
Sterimol/B4: 5.56658	Sterimol/L: 18.3594

Surface and Volume Properties
Accessible surface: 520.096	Positive charged surface: 258.409	Negative charged surface: 261.687	Volume: 264.625
Hydrophobic surface: 479.758	Hydrophilic surface: 40.338

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.