MMsINC Database Search


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MMsINC code: MMs00795307

Type: Neutral
Formula: C₂₀H₂₂ClNO₂

SMILES:

Clc1ccc(OCc2ccc(cc2)C(=O)NC2CCCC2)cc1C

InChI:

InChI=1/C20H22ClNO2/c1-14-12-18(10-11-19(14)21)24-13-15-6-8-16(9-7-15)20(23)22-17-4-2-3-5-17/h6-12,17H,2-5,13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3631 kcal/mol

Physical Properties
Molecular Weight: 343.854 g/mol	logS: -5.19997	SlogP: 5.16622	Reactive groups: 0

Topological Properties
Globularity: 0.0436497	Sterimol/B1: 2.27382	Sterimol/B2: 3.43147	Sterimol/B3: 4.01518
Sterimol/B4: 5.62817	Sterimol/L: 20.4961

Surface and Volume Properties
Accessible surface: 632.723	Positive charged surface: 370.047	Negative charged surface: 262.676	Volume: 338.125
Hydrophobic surface: 589.749	Hydrophilic surface: 42.974

Pharmacophoric Properties
Hydrogen bond donors: 1	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.