MMsINC Database Search


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MMsINC code: MMs01969992

Type: Neutral
Formula: C₂₂H₂₂ClNO₄

SMILES:

Clc1c2OCN(Cc2c2OC(=O)C(Cc3ccccc3)=C(c2c1)C)CCCO

InChI:

InChI=1/C22H22ClNO4/c1-14-16-11-19(23)21-18(12-24(13-27-21)8-5-9-25)20(16)28-22(26)17(14)10-15-6-3-2-4-7-15/h2-4,6-7,11,25H,5,8-10,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5944 kcal/mol

Physical Properties
Molecular Weight: 399.874 g/mol	logS: -5.45005	SlogP: 4.07587	Reactive groups: 0

Topological Properties
Globularity: 0.0579185	Sterimol/B1: 3.71786	Sterimol/B2: 4.11722	Sterimol/B3: 4.17076
Sterimol/B4: 7.98531	Sterimol/L: 18.1919

Surface and Volume Properties
Accessible surface: 643.263	Positive charged surface: 400.581	Negative charged surface: 242.682	Volume: 366.5
Hydrophobic surface: 523.66	Hydrophilic surface: 119.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.