MMsINC Database Search


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MMsINC code: MMs02983237

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₃

SMILES:

Clc1ccccc1C(=O)Nc1ccc(cc1)-c1oc2c(n1)cc(OC)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.615 kcal/mol

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

Topological Properties
Globularity: 0.00667355	Sterimol/B1: 2.7001	Sterimol/B2: 3.05555	Sterimol/B3: 4.0022
Sterimol/B4: 4.90541	Sterimol/L: 22.4408

Surface and Volume Properties
Accessible surface: 634.908	Positive charged surface: 355.329	Negative charged surface: 279.579	Volume: 342
Hydrophobic surface: 557.177	Hydrophilic surface: 77.731

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.