MMsINC Database Search


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MMsINC code: MMs00615221

Type: Neutral
Formula: C₂₀H₁₆ClNO₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C20H16ClNO2/c21-17-8-4-7-16(13-17)20(23)22-18-9-11-19(12-10-18)24-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1943 kcal/mol

Physical Properties
Molecular Weight: 337.806 g/mol	logS: -5.90744	SlogP: 5.4377	Reactive groups: 0

Topological Properties
Globularity: 0.0260736	Sterimol/B1: 3.31393	Sterimol/B2: 3.55733	Sterimol/B3: 3.88482
Sterimol/B4: 4.50779	Sterimol/L: 20.4426

Surface and Volume Properties
Accessible surface: 617.629	Positive charged surface: 303.464	Negative charged surface: 314.165	Volume: 321.375
Hydrophobic surface: 570.414	Hydrophilic surface: 47.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.