MMsINC Database Search


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MMsINC code: MMs00937097

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄

SMILES:

Clc1cc(OC)c(Nc2c3c(ncc2C(OCC)=O)c(OC)ccc3)cc1C

InChI:

InChI=1/C21H21ClN2O4/c1-5-28-21(25)14-11-23-20-13(7-6-8-17(20)26-3)19(14)24-16-9-12(2)15(22)10-18(16)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)=140.634 kcal/mol

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

Topological Properties
Globularity: 0.230846	Sterimol/B1: 2.02712	Sterimol/B2: 4.86772	Sterimol/B3: 5.55572
Sterimol/B4: 10.9365	Sterimol/L: 14.9026

Surface and Volume Properties
Accessible surface: 664.426	Positive charged surface: 463.144	Negative charged surface: 198.665	Volume: 372.75
Hydrophobic surface: 578.133	Hydrophilic surface: 86.293

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.