MMsINC Database Search


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MMsINC code: MMs01856536

Type: Neutral
Formula: C₁₉H₁₅Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)n1cc(c2c1cccc2)C(OC)=O)C

InChI:

InChI=1/C19H15Cl2NO4/c1-11(26-17-8-7-12(20)9-15(17)21)18(23)22-10-14(19(24)25-2)13-5-3-4-6-16(13)22/h3-11H,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8577 kcal/mol

Physical Properties
Molecular Weight: 392.238 g/mol	logS: -5.97834	SlogP: 4.8424	Reactive groups: 0

Topological Properties
Globularity: 0.0476593	Sterimol/B1: 2.20999	Sterimol/B2: 5.2278	Sterimol/B3: 5.98059
Sterimol/B4: 6.62177	Sterimol/L: 16.7387

Surface and Volume Properties
Accessible surface: 625.064	Positive charged surface: 291.79	Negative charged surface: 326.606	Volume: 337.875
Hydrophobic surface: 532.77	Hydrophilic surface: 92.294

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.