MMsINC Database Search


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MMsINC code: MMs03163309

Type: Neutral
Formula: C₂₂H₂₂ClNO₃

SMILES:

Clc1cc(cc(OCC)c1OCC)C(=O)NCc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H22ClNO3/c1-3-26-20-13-17(12-19(23)21(20)27-4-2)22(25)24-14-16-10-7-9-15-8-5-6-11-18(15)16/h5-13H,3-4,14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.632 kcal/mol

Physical Properties
Molecular Weight: 383.875 g/mol	logS: -6.66626	SlogP: 5.487	Reactive groups: 0

Topological Properties
Globularity: 0.0817642	Sterimol/B1: 2.48869	Sterimol/B2: 4.07285	Sterimol/B3: 5.25426
Sterimol/B4: 7.96327	Sterimol/L: 16.8174

Surface and Volume Properties
Accessible surface: 679.936	Positive charged surface: 387.816	Negative charged surface: 282.516	Volume: 368.5
Hydrophobic surface: 581.624	Hydrophilic surface: 98.312

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.