MMsINC Database Search


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MMsINC code: MMs01654213

Type: Neutral
Formula: C₁₇H₁₈ClNO₄

SMILES:

Clc1cc(NC(=O)CCOc2ccccc2OC)ccc1OC

InChI:

InChI=1/C17H18ClNO4/c1-21-14-8-7-12(11-13(14)18)19-17(20)9-10-23-16-6-4-3-5-15(16)22-2/h3-8,11H,9-10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7282 kcal/mol

Physical Properties
Molecular Weight: 335.787 g/mol	logS: -4.14866	SlogP: 3.7648	Reactive groups: 0

Topological Properties
Globularity: 0.012821	Sterimol/B1: 2.43334	Sterimol/B2: 2.71805	Sterimol/B3: 3.63074
Sterimol/B4: 6.87629	Sterimol/L: 18.7231

Surface and Volume Properties
Accessible surface: 606.088	Positive charged surface: 396.922	Negative charged surface: 209.166	Volume: 307.75
Hydrophobic surface: 543.828	Hydrophilic surface: 62.26

Pharmacophoric Properties
Hydrogen bond donors: 1	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.