MMsINC Database Search


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MMsINC code: MMs01510377

Type: Neutral
Formula: C₁₈H₂₀ClNO₄

SMILES:

Clc1cc(ccc1)CNC(=O)Cc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C18H20ClNO4/c1-22-15-8-13(9-16(23-2)18(15)24-3)10-17(21)20-11-12-5-4-6-14(19)7-12/h4-9H,10-11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8317 kcal/mol

Physical Properties
Molecular Weight: 349.814 g/mol	logS: -4.24581	SlogP: 3.49107	Reactive groups: 0

Topological Properties
Globularity: 0.0287833	Sterimol/B1: 2.34725	Sterimol/B2: 3.00263	Sterimol/B3: 3.26638
Sterimol/B4: 9.51149	Sterimol/L: 18.5312

Surface and Volume Properties
Accessible surface: 645.882	Positive charged surface: 453.32	Negative charged surface: 192.562	Volume: 328.875
Hydrophobic surface: 575.93	Hydrophilic surface: 69.952

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.