MMsINC Database Search


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MMsINC code: MMs01717796

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)NCCCC(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C19H21ClN2O4/c1-25-15-9-10-17(26-2)16(12-15)22-18(23)4-3-11-21-19(24)13-5-7-14(20)8-6-13/h5-10,12H,3-4,11H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5875 kcal/mol

Physical Properties
Molecular Weight: 376.84 g/mol	logS: -4.44618	SlogP: 3.5059	Reactive groups: 0

Topological Properties
Globularity: 0.0125146	Sterimol/B1: 2.54508	Sterimol/B2: 2.63606	Sterimol/B3: 3.37665
Sterimol/B4: 9.2756	Sterimol/L: 20.1487

Surface and Volume Properties
Accessible surface: 673.154	Positive charged surface: 435.599	Negative charged surface: 237.555	Volume: 350.5
Hydrophobic surface: 575.584	Hydrophilic surface: 97.57

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.