MMsINC Database Search


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MMsINC code: MMs03629890

Type: Neutral
Formula: C₂₂H₁₈ClNO₃

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)COc2ccccc2C)cc1

InChI:

InChI=1/C22H18ClNO3/c1-15-7-5-6-10-20(15)27-14-21(25)24-19-12-11-17(23)13-18(19)22(26)16-8-3-2-4-9-16/h2-13H,14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.633 kcal/mol

Physical Properties
Molecular Weight: 379.843 g/mol	logS: -6.39926	SlogP: 4.89692	Reactive groups: 0

Topological Properties
Globularity: 0.0995875	Sterimol/B1: 3.08827	Sterimol/B2: 4.35392	Sterimol/B3: 5.38088
Sterimol/B4: 8.16468	Sterimol/L: 16.4226

Surface and Volume Properties
Accessible surface: 640.713	Positive charged surface: 321.248	Negative charged surface: 319.466	Volume: 357
Hydrophobic surface: 578.349	Hydrophilic surface: 62.364

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.