MMsINC Database Search


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MMsINC code: MMs01736566

Type: Neutral
Formula: C₁₉H₁₆ClNO

SMILES:

Clc1cc2c3c(n(c2cc1)Cc1ccccc1)C(=O)CCC3

InChI:

InChI=1/C19H16ClNO/c20-14-9-10-17-16(11-14)15-7-4-8-18(22)19(15)21(17)12-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8916 kcal/mol

Physical Properties
Molecular Weight: 309.796 g/mol	logS: -4.79637	SlogP: 5.12837	Reactive groups: 0

Topological Properties
Globularity: 0.136833	Sterimol/B1: 2.20594	Sterimol/B2: 4.76293	Sterimol/B3: 4.95906
Sterimol/B4: 7.75289	Sterimol/L: 12.203

Surface and Volume Properties
Accessible surface: 522.578	Positive charged surface: 271.982	Negative charged surface: 245.236	Volume: 297.875
Hydrophobic surface: 485.825	Hydrophilic surface: 36.753

Pharmacophoric Properties
Hydrogen bond donors: 0	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.