MMsINC Database Search


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MMsINC code: MMs00112289

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1ccc(OCC(=O)NCCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C17H18ClNO3/c1-21-15-6-2-13(3-7-15)10-11-19-17(20)12-22-16-8-4-14(18)5-9-16/h2-9H,10-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.713 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.22187	SlogP: 3.08627	Reactive groups: 0

Topological Properties
Globularity: 0.0299526	Sterimol/B1: 2.91173	Sterimol/B2: 3.01494	Sterimol/B3: 4.33975
Sterimol/B4: 4.71521	Sterimol/L: 21.9124

Surface and Volume Properties
Accessible surface: 607.212	Positive charged surface: 359.948	Negative charged surface: 247.264	Volume: 301.875
Hydrophobic surface: 534.925	Hydrophilic surface: 72.287

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.