MMsINC Database Search


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MMsINC code: MMs00831119

Type: Neutral
Formula: C₁₉H₁₄ClNO

SMILES:

Clc1ccc(cc1)C1CC(=O)Nc2c1c1c(cc2)cccc1

InChI:

InChI=1/C19H14ClNO/c20-14-8-5-13(6-9-14)16-11-18(22)21-17-10-7-12-3-1-2-4-15(12)19(16)17/h1-10,16H,11H2,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7193 kcal/mol

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

Topological Properties
Globularity: 0.245023	Sterimol/B1: 3.17963	Sterimol/B2: 4.39979	Sterimol/B3: 4.47128
Sterimol/B4: 6.6063	Sterimol/L: 12.9126

Surface and Volume Properties
Accessible surface: 506.347	Positive charged surface: 231.582	Negative charged surface: 265.077	Volume: 283.375
Hydrophobic surface: 444.004	Hydrophilic surface: 62.343

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.