MMsINC Database Search


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MMsINC code: MMs01460874

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₅

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)c1cc(OCc2c(noc2C)C)ccc1

InChI:

InChI=1/C20H18ClN3O5/c1-12-17(13(2)29-24-12)10-27-16-5-3-4-14(8-16)20(26)28-11-19(25)23-18-7-6-15(21)9-22-18/h3-9H,10-11H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0196 kcal/mol

Physical Properties
Molecular Weight: 415.833 g/mol	logS: -4.64186	SlogP: 3.98074	Reactive groups: 0

Topological Properties
Globularity: 0.0425827	Sterimol/B1: 1.9854	Sterimol/B2: 3.27618	Sterimol/B3: 5.30693
Sterimol/B4: 7.14272	Sterimol/L: 22.7966

Surface and Volume Properties
Accessible surface: 709.398	Positive charged surface: 384.623	Negative charged surface: 324.775	Volume: 367.375
Hydrophobic surface: 570.991	Hydrophilic surface: 138.407

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.