MMsINC Database Search


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MMsINC code: MMs00537958

Type: Neutral
Formula: C₁₈H₂₀ClNO₃

SMILES:

Clc1ccccc1OCCNC(=O)CCc1ccc(OC)cc1

InChI:

InChI=1/C18H20ClNO3/c1-22-15-9-6-14(7-10-15)8-11-18(21)20-12-13-23-17-5-3-2-4-16(17)19/h2-7,9-10H,8,11-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3699 kcal/mol

Physical Properties
Molecular Weight: 333.815 g/mol	logS: -4.10379	SlogP: 3.47637	Reactive groups: 0

Topological Properties
Globularity: 0.0411726	Sterimol/B1: 2.79978	Sterimol/B2: 3.6198	Sterimol/B3: 4.11463
Sterimol/B4: 6.89557	Sterimol/L: 19.2549

Surface and Volume Properties
Accessible surface: 635.144	Positive charged surface: 394.141	Negative charged surface: 241.004	Volume: 321.375
Hydrophobic surface: 578.59	Hydrophilic surface: 56.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.