MMsINC Database Search


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MMsINC code: MMs00079024

Type: Neutral
Formula: C₁₉H₁₄ClNO

SMILES:

Clc1ccccc1C1CC(=O)Nc2c1c1c(cc2)cccc1

InChI:

InChI=1/C19H14ClNO/c20-16-8-4-3-7-14(16)15-11-18(22)21-17-10-9-12-5-1-2-6-13(12)19(15)17/h1-10,15H,11H2,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0792 kcal/mol

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

Topological Properties
Globularity: 0.246313	Sterimol/B1: 3.33026	Sterimol/B2: 3.71095	Sterimol/B3: 4.52874
Sterimol/B4: 6.58721	Sterimol/L: 11.8946

Surface and Volume Properties
Accessible surface: 493.339	Positive charged surface: 231.439	Negative charged surface: 252.211	Volume: 284.375
Hydrophobic surface: 430.996	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.