MMsINC Database Search


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MMsINC code: MMs01355376

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cc(NC(=O)COC(=O)CCOc2ccccc2OC)ccc1

InChI:

InChI=1/C18H18ClNO5/c1-23-15-7-2-3-8-16(15)24-10-9-18(22)25-12-17(21)20-14-6-4-5-13(19)11-14/h2-8,11H,9-10,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7853 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.50645	SlogP: 3.2994	Reactive groups: 1

Topological Properties
Globularity: 0.00950055	Sterimol/B1: 2.54817	Sterimol/B2: 2.99863	Sterimol/B3: 3.17564
Sterimol/B4: 7.40011	Sterimol/L: 21.4939

Surface and Volume Properties
Accessible surface: 658.086	Positive charged surface: 391.888	Negative charged surface: 266.198	Volume: 328.5
Hydrophobic surface: 556.345	Hydrophilic surface: 101.741

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.