MMsINC Database Search


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MMsINC code: MMs00534911

Type: Neutral
Formula: C₂₂H₂₀ClNO₃

SMILES:

Clc1ccccc1OCCNC(=O)c1cc(ccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C22H20ClNO3/c1-26-19-11-9-16(10-12-19)17-5-4-6-18(15-17)22(25)24-13-14-27-21-8-3-2-7-20(21)23/h2-12,15H,13-14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.514 kcal/mol

Physical Properties
Molecular Weight: 381.859 g/mol	logS: -6.58678	SlogP: 4.8244	Reactive groups: 0

Topological Properties
Globularity: 0.0243255	Sterimol/B1: 3.11439	Sterimol/B2: 3.54109	Sterimol/B3: 4.20436
Sterimol/B4: 6.01632	Sterimol/L: 22.0356

Surface and Volume Properties
Accessible surface: 682.13	Positive charged surface: 376.832	Negative charged surface: 293.37	Volume: 363.625
Hydrophobic surface: 631.307	Hydrophilic surface: 50.823

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.