MMsINC Database Search


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MMsINC code: MMs00661215

Type: Neutral
Formula: C₂₁H₁₈ClNO₂

SMILES:

Clc1ccccc1C(=O)NC(c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C21H18ClNO2/c1-25-17-13-11-16(12-14-17)20(15-7-3-2-4-8-15)23-21(24)18-9-5-6-10-19(18)22/h2-14,20H,1H3,(H,23,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4591 kcal/mol

Physical Properties
Molecular Weight: 351.833 g/mol	logS: -5.85148	SlogP: 4.9635	Reactive groups: 0

Topological Properties
Globularity: 0.159317	Sterimol/B1: 2.24982	Sterimol/B2: 4.03838	Sterimol/B3: 4.76038
Sterimol/B4: 9.6514	Sterimol/L: 15.8019

Surface and Volume Properties
Accessible surface: 612.79	Positive charged surface: 330.582	Negative charged surface: 282.208	Volume: 337.5
Hydrophobic surface: 581.323	Hydrophilic surface: 31.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.