MMsINC Database Search


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MMsINC code: MMs00659603

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₃

SMILES:

Clc1ccc(nc1)NC(=O)c1oc(cc1)COc1cc2c(cc1)cccc2

InChI:

InChI=1/C21H15ClN2O3/c22-16-6-10-20(23-12-16)24-21(25)19-9-8-18(27-19)13-26-17-7-5-14-3-1-2-4-15(14)11-17/h1-12H,13H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2828 kcal/mol

Physical Properties
Molecular Weight: 378.815 g/mol	logS: -6.74293	SlogP: 5.5789	Reactive groups: 0

Topological Properties
Globularity: 0.0434554	Sterimol/B1: 3.46105	Sterimol/B2: 3.94701	Sterimol/B3: 3.9969
Sterimol/B4: 6.61378	Sterimol/L: 21.7411

Surface and Volume Properties
Accessible surface: 661.5	Positive charged surface: 338.001	Negative charged surface: 312.427	Volume: 342.875
Hydrophobic surface: 576.975	Hydrophilic surface: 84.525

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.