MMsINC Database Search


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MMsINC code: MMs00078989

Type: Neutral
Formula: C₁₉H₁₄ClNO

SMILES:

Clc1ccccc1C1CC(=O)Nc2c1ccc1c2cccc1

InChI:

InChI=1/C19H14ClNO/c20-17-8-4-3-7-14(17)16-11-18(22)21-19-13-6-2-1-5-12(13)9-10-15(16)19/h1-10,16H,11H2,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1268 kcal/mol

Physical Properties
Molecular Weight: 307.78 g/mol	logS: -5.90739	SlogP: 4.9673	Reactive groups: 0

Topological Properties
Globularity: 0.203913	Sterimol/B1: 3.49193	Sterimol/B2: 4.39357	Sterimol/B3: 5.18561
Sterimol/B4: 5.4498	Sterimol/L: 13.7364

Surface and Volume Properties
Accessible surface: 507.889	Positive charged surface: 231.093	Negative charged surface: 265.725	Volume: 284.75
Hydrophobic surface: 454.455	Hydrophilic surface: 53.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.