MMsINC Database Search


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MMsINC code: MMs02753026

Type: Neutral
Formula: C₂₀H₂₂ClNO₂

SMILES:

Clc1ccccc1OCc1ccc(cc1)C(=O)N1CCCCCC1

InChI:

InChI=1/C20H22ClNO2/c21-18-7-3-4-8-19(18)24-15-16-9-11-17(12-10-16)20(23)22-13-5-1-2-6-14-22/h3-4,7-12H,1-2,5-6,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.036 kcal/mol

Physical Properties
Molecular Weight: 343.854 g/mol	logS: -4.93351	SlogP: 5.2016	Reactive groups: 0

Topological Properties
Globularity: 0.053586	Sterimol/B1: 3.45396	Sterimol/B2: 3.85861	Sterimol/B3: 3.94804
Sterimol/B4: 5.292	Sterimol/L: 18.0722

Surface and Volume Properties
Accessible surface: 604.397	Positive charged surface: 359.889	Negative charged surface: 244.508	Volume: 334
Hydrophobic surface: 573.17	Hydrophilic surface: 31.227

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.