MMsINC Database Search


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MMsINC code: MMs00703336

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1ccc(OCCNC(=O)c2cccc(C)c2OC)cc1

InChI:

InChI=1/C17H18ClNO3/c1-12-4-3-5-15(16(12)21-2)17(20)19-10-11-22-14-8-6-13(18)7-9-14/h3-9H,10-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2106 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.32087	SlogP: 3.46582	Reactive groups: 0

Topological Properties
Globularity: 0.035854	Sterimol/B1: 3.08092	Sterimol/B2: 3.48857	Sterimol/B3: 3.82071
Sterimol/B4: 5.44039	Sterimol/L: 18.1674

Surface and Volume Properties
Accessible surface: 584.662	Positive charged surface: 348.064	Negative charged surface: 236.598	Volume: 303
Hydrophobic surface: 545.652	Hydrophilic surface: 39.01

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.