MMsINC Database Search


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MMsINC code: MMs00859872

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄

SMILES:

Clc1cc(c2ncc(C(OCC)=O)c(Nc3cc(OC)c(OC)cc3)c2c1)C

InChI:

InChI=1/C21H21ClN2O4/c1-5-28-21(25)16-11-23-19-12(2)8-13(22)9-15(19)20(16)24-14-6-7-17(26-3)18(10-14)27-4/h6-11H,5H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.619 kcal/mol

Physical Properties
Molecular Weight: 400.862 g/mol	logS: -5.2982	SlogP: 5.13412	Reactive groups: 0

Topological Properties
Globularity: 0.242931	Sterimol/B1: 2.40753	Sterimol/B2: 4.65177	Sterimol/B3: 4.8645
Sterimol/B4: 13.1462	Sterimol/L: 14.7043

Surface and Volume Properties
Accessible surface: 677.958	Positive charged surface: 472.541	Negative charged surface: 202.269	Volume: 370.125
Hydrophobic surface: 588.376	Hydrophilic surface: 89.582

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.