MMsINC Database Search


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MMsINC code: MMs01711229

Type: Neutral
Formula: C₂₀H₁₆ClNO

SMILES:

Clc1ccccc1NC(=O)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H16ClNO/c21-18-8-4-5-9-19(18)22-20(23)14-15-10-12-17(13-11-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.451 kcal/mol

Physical Properties
Molecular Weight: 321.807 g/mol	logS: -6.57701	SlogP: 5.18817	Reactive groups: 0

Topological Properties
Globularity: 0.0705624	Sterimol/B1: 3.53378	Sterimol/B2: 3.69545	Sterimol/B3: 4.36973
Sterimol/B4: 5.29864	Sterimol/L: 18.1957

Surface and Volume Properties
Accessible surface: 584.867	Positive charged surface: 279.228	Negative charged surface: 294.569	Volume: 311.125
Hydrophobic surface: 553.627	Hydrophilic surface: 31.24

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.