MMsINC Database Search


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MMsINC code: MMs00888190

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₅

SMILES:

Clc1cc(NC(=O)C(=O)NCCc2cc(OC)c(OC)cc2)ccc1OC

InChI:

InChI=1/C19H21ClN2O5/c1-25-15-7-5-13(11-14(15)20)22-19(24)18(23)21-9-8-12-4-6-16(26-2)17(10-12)27-3/h4-7,10-11H,8-9H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.333 kcal/mol

Physical Properties
Molecular Weight: 392.839 g/mol	logS: -4.47434	SlogP: 2.66317	Reactive groups: 0

Topological Properties
Globularity: 0.0370491	Sterimol/B1: 2.45606	Sterimol/B2: 3.31748	Sterimol/B3: 4.42802
Sterimol/B4: 7.05605	Sterimol/L: 22.4841

Surface and Volume Properties
Accessible surface: 686.574	Positive charged surface: 467.634	Negative charged surface: 218.941	Volume: 355.125
Hydrophobic surface: 563.904	Hydrophilic surface: 122.67

Pharmacophoric Properties
Hydrogen bond donors: 2	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.