MMsINC Database Search


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MMsINC code: MMs01478014

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₄

SMILES:

Clc1cc(Cl)cc(C(OCC(=O)Nc2cc(OC)ccc2)=O)c1N

InChI:

InChI=1/C16H14Cl2N2O4/c1-23-11-4-2-3-10(7-11)20-14(21)8-24-16(22)12-5-9(17)6-13(18)15(12)19/h2-7H,8,19H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.374 kcal/mol

Physical Properties
Molecular Weight: 369.204 g/mol	logS: -5.00288	SlogP: 3.3797	Reactive groups: 0

Topological Properties
Globularity: 0.0154296	Sterimol/B1: 2.14051	Sterimol/B2: 3.75019	Sterimol/B3: 3.8342
Sterimol/B4: 5.92271	Sterimol/L: 20.2146

Surface and Volume Properties
Accessible surface: 608.507	Positive charged surface: 326.672	Negative charged surface: 281.835	Volume: 310.125
Hydrophobic surface: 479.091	Hydrophilic surface: 129.416

Pharmacophoric Properties
Hydrogen bond donors: 2	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.