MMsINC Database Search


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MMsINC code: MMs02674707

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₃

SMILES:

Clc1ccc(Cl)cc1OC(=O)Nc1cc(ccc1OC)C

InChI:

InChI=1/C15H13Cl2NO3/c1-9-3-6-13(20-2)12(7-9)18-15(19)21-14-8-10(16)4-5-11(14)17/h3-8H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9651 kcal/mol

Physical Properties
Molecular Weight: 326.179 g/mol	logS: -5.389	SlogP: 4.92132	Reactive groups: 0

Topological Properties
Globularity: 0.0663724	Sterimol/B1: 1.969	Sterimol/B2: 3.74013	Sterimol/B3: 4.14751
Sterimol/B4: 8.70179	Sterimol/L: 14.5599

Surface and Volume Properties
Accessible surface: 550.639	Positive charged surface: 281.848	Negative charged surface: 268.792	Volume: 282.875
Hydrophobic surface: 503.048	Hydrophilic surface: 47.591

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.