MMsINC Database Search


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MMsINC code: MMs02589251

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)c1ccccc1C(=O)N1CCCCC1

InChI:

InChI=1/C19H18ClNO2/c20-15-10-8-14(9-11-15)18(22)16-6-2-3-7-17(16)19(23)21-12-4-1-5-13-21/h2-3,6-11H,1,4-5,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5878 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -4.98627	SlogP: 4.1971	Reactive groups: 0

Topological Properties
Globularity: 0.213726	Sterimol/B1: 2.39457	Sterimol/B2: 3.72406	Sterimol/B3: 4.54944
Sterimol/B4: 10.2044	Sterimol/L: 12.0639

Surface and Volume Properties
Accessible surface: 537.397	Positive charged surface: 291.307	Negative charged surface: 246.09	Volume: 310.5
Hydrophobic surface: 485.413	Hydrophilic surface: 51.984

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.