MMsINC Database Search


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MMsINC code: MMs01549016

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cc(C(OCC(=O)NCc2cc(OC)ccc2)=O)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0086 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.54213	SlogP: 3.0968	Reactive groups: 0

Topological Properties
Globularity: 0.0344852	Sterimol/B1: 2.4162	Sterimol/B2: 3.87762	Sterimol/B3: 5.61945
Sterimol/B4: 7.19535	Sterimol/L: 19.5334

Surface and Volume Properties
Accessible surface: 648.075	Positive charged surface: 414.304	Negative charged surface: 233.772	Volume: 329.125
Hydrophobic surface: 545.233	Hydrophilic surface: 102.842

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.