MMsINC Database Search


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MMsINC code: MMs02574918

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1ccc(OC(C(OCC(=O)Nc2ccc(OC)cc2)=O)C)cc1

InChI:

InChI=1/C18H18ClNO5/c1-12(25-16-7-3-13(19)4-8-16)18(22)24-11-17(21)20-14-5-9-15(23-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.361 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.95174	SlogP: 3.2978	Reactive groups: 0

Topological Properties
Globularity: 0.0291666	Sterimol/B1: 2.3836	Sterimol/B2: 3.3017	Sterimol/B3: 4.75082
Sterimol/B4: 5.43664	Sterimol/L: 22.3073

Surface and Volume Properties
Accessible surface: 647.572	Positive charged surface: 374.434	Negative charged surface: 273.138	Volume: 329.125
Hydrophobic surface: 527.175	Hydrophilic surface: 120.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.