MMsINC Database Search


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MMsINC code: MMs01549082

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO₄

SMILES:

Clc1cc(C(OCC(=O)Nc2cc(Cl)ccc2C)=O)c(OC)cc1

InChI:

InChI=1/C17H15Cl2NO4/c1-10-3-4-12(19)8-14(10)20-16(21)9-24-17(22)13-7-11(18)5-6-15(13)23-2/h3-8H,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9747 kcal/mol

Physical Properties
Molecular Weight: 368.216 g/mol	logS: -5.44247	SlogP: 4.10592	Reactive groups: 0

Topological Properties
Globularity: 0.0138078	Sterimol/B1: 2.24788	Sterimol/B2: 2.51432	Sterimol/B3: 3.63489
Sterimol/B4: 8.31616	Sterimol/L: 16.8549

Surface and Volume Properties
Accessible surface: 614.706	Positive charged surface: 321.558	Negative charged surface: 293.148	Volume: 317.75
Hydrophobic surface: 542.742	Hydrophilic surface: 71.964

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.