MMsINC Database Search


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MMsINC code: MMs00931758

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₅

SMILES:

Clc1cc2ncc(C(OCC)=O)c(Nc3cc4OCCOc4cc3)c2cc1OC

InChI:

InChI=1/C21H19ClN2O5/c1-3-27-21(25)14-11-23-16-10-15(22)18(26-2)9-13(16)20(14)24-12-4-5-17-19(8-12)29-7-6-28-17/h4-5,8-11H,3,6-7H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.899 kcal/mol

Physical Properties
Molecular Weight: 414.845 g/mol	logS: -5.33695	SlogP: 4.5883	Reactive groups: 0

Topological Properties
Globularity: 0.099105	Sterimol/B1: 3.36457	Sterimol/B2: 3.7439	Sterimol/B3: 4.05946
Sterimol/B4: 11.2235	Sterimol/L: 15.1504

Surface and Volume Properties
Accessible surface: 657.411	Positive charged surface: 460.995	Negative charged surface: 193.981	Volume: 366.25
Hydrophobic surface: 549.539	Hydrophilic surface: 107.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.