MMsINC Database Search


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MMsINC code: MMs00946638

Type: Neutral
Formula: C₂₂H₂₂ClNO₄

SMILES:

Clc1ccccc1CNC(=O)CCC=1C(Oc2c(ccc(OC)c2C)C=1C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6897 kcal/mol

Physical Properties
Molecular Weight: 399.874 g/mol	logS: -5.76044	SlogP: 4.71252	Reactive groups: 0

Topological Properties
Globularity: 0.0667213	Sterimol/B1: 2.75022	Sterimol/B2: 2.8417	Sterimol/B3: 5.72844
Sterimol/B4: 6.49555	Sterimol/L: 20.4151

Surface and Volume Properties
Accessible surface: 673.729	Positive charged surface: 401.388	Negative charged surface: 272.342	Volume: 371.25
Hydrophobic surface: 576.814	Hydrophilic surface: 96.915

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.