MMsINC Database Search


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MMsINC code: MMs00671366

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₃

SMILES:

Clc1ccc(NC(=O)c2ccc(OC)cc2)cc1-c1oc2c(n1)cccc2

InChI:

InChI=1/C21H15ClN2O3/c1-26-15-9-6-13(7-10-15)20(25)23-14-8-11-17(22)16(12-14)21-24-18-4-2-3-5-19(18)27-21/h2-12H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.617 kcal/mol

Physical Properties
Molecular Weight: 378.815 g/mol	logS: -7.45521	SlogP: 5.4091	Reactive groups: 0

Topological Properties
Globularity: 0.0144243	Sterimol/B1: 2.50419	Sterimol/B2: 3.77973	Sterimol/B3: 4.29362
Sterimol/B4: 7.33534	Sterimol/L: 20.0964

Surface and Volume Properties
Accessible surface: 630.922	Positive charged surface: 356.221	Negative charged surface: 274.701	Volume: 341.625
Hydrophobic surface: 551.024	Hydrophilic surface: 79.898

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.