MMsINC Database Search


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MMsINC code: MMs00616407

Type: Neutral
Formula: C₁₆H₁₆ClNO₄

SMILES:

Clc1cc(C(=O)Nc2ccc(OC)cc2OC)c(OC)cc1

InChI:

InChI=1/C16H16ClNO4/c1-20-11-5-6-13(15(9-11)22-3)18-16(19)12-8-10(17)4-7-14(12)21-2/h4-9H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.401 kcal/mol

Physical Properties
Molecular Weight: 321.76 g/mol	logS: -4.2403	SlogP: 3.6181	Reactive groups: 0

Topological Properties
Globularity: 0.0255522	Sterimol/B1: 2.78662	Sterimol/B2: 2.81657	Sterimol/B3: 3.37975
Sterimol/B4: 8.26063	Sterimol/L: 15.5616

Surface and Volume Properties
Accessible surface: 558.896	Positive charged surface: 377.878	Negative charged surface: 181.018	Volume: 291.25
Hydrophobic surface: 511.982	Hydrophilic surface: 46.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.