MMsINC Database Search


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MMsINC code: MMs01712599

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(NC(=O)COC(=O)CCc2c3c([nH]c2)cccc3)ccc1Cl

InChI:

InChI=1/C19H16Cl2N2O3/c20-15-7-6-13(9-16(15)21)23-18(24)11-26-19(25)8-5-12-10-22-17-4-2-1-3-14(12)17/h1-4,6-7,9-10,22H,5,8,11H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6518 kcal/mol

Physical Properties
Molecular Weight: 391.254 g/mol	logS: -5.46491	SlogP: 4.58917	Reactive groups: 1

Topological Properties
Globularity: 0.0533981	Sterimol/B1: 2.33488	Sterimol/B2: 2.50976	Sterimol/B3: 5.2919
Sterimol/B4: 6.45873	Sterimol/L: 20.4737

Surface and Volume Properties
Accessible surface: 662.955	Positive charged surface: 326.23	Negative charged surface: 331.754	Volume: 341.625
Hydrophobic surface: 526.077	Hydrophilic surface: 136.878

Pharmacophoric Properties
Hydrogen bond donors: 2	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.