MMsINC Database Search


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MMsINC code: MMs01334361

Type: Neutral
Formula: C₂₁H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(Cl)cnc1NC(=O)COC(=O)c1ccccc1-c1ccc(cc1)C

InChI:

InChI=1/C21H16Cl2N2O3/c1-13-6-8-14(9-7-13)16-4-2-3-5-17(16)21(27)28-12-19(26)25-20-18(23)10-15(22)11-24-20/h2-11H,12H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.084 kcal/mol

Physical Properties
Molecular Weight: 415.276 g/mol	logS: -7.18504	SlogP: 5.15932	Reactive groups: 0

Topological Properties
Globularity: 0.0210622	Sterimol/B1: 2.15147	Sterimol/B2: 3.21474	Sterimol/B3: 3.22069
Sterimol/B4: 10.2911	Sterimol/L: 19.3143

Surface and Volume Properties
Accessible surface: 680.067	Positive charged surface: 349.858	Negative charged surface: 327.611	Volume: 366.5
Hydrophobic surface: 606.801	Hydrophilic surface: 73.266

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.