MMsINC Database Search


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MMsINC code: MMs00936778

Type: Neutral
Formula: C₂₂H₂₂ClNO₄

SMILES:

Clc1c2OCN(Cc2c2OC(=O)C=C(c2c1)CCC)Cc1cc(OC)ccc1

InChI:

InChI=1/C22H22ClNO4/c1-3-5-15-9-20(25)28-21-17(15)10-19(23)22-18(21)12-24(13-27-22)11-14-6-4-7-16(8-14)26-2/h4,6-10H,3,5,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2462 kcal/mol

Physical Properties
Molecular Weight: 399.874 g/mol	logS: -6.46058	SlogP: 5.336	Reactive groups: 0

Topological Properties
Globularity: 0.059872	Sterimol/B1: 4.2017	Sterimol/B2: 4.23538	Sterimol/B3: 4.30976
Sterimol/B4: 7.18074	Sterimol/L: 19.6183

Surface and Volume Properties
Accessible surface: 658.537	Positive charged surface: 417.936	Negative charged surface: 240.601	Volume: 369.625
Hydrophobic surface: 536.13	Hydrophilic surface: 122.407

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.