MMsINC Database Search


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MMsINC code: MMs02099772

Type: Neutral
Formula: C₁₆H₉Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1C(=O)NC1=Cc2c(OC1=O)cc(O)cc2

InChI:

InChI=1/C16H9Cl2NO4/c17-9-2-4-11(12(18)6-9)15(21)19-13-5-8-1-3-10(20)7-14(8)23-16(13)22/h1-7,20H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.186 kcal/mol

Physical Properties
Molecular Weight: 350.157 g/mol	logS: -5.88365	SlogP: 3.3889	Reactive groups: 0

Topological Properties
Globularity: 0.0257769	Sterimol/B1: 2.49921	Sterimol/B2: 2.78461	Sterimol/B3: 4.18476
Sterimol/B4: 6.17593	Sterimol/L: 18.1771

Surface and Volume Properties
Accessible surface: 545.745	Positive charged surface: 226.041	Negative charged surface: 319.704	Volume: 280.75
Hydrophobic surface: 410.487	Hydrophilic surface: 135.258

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.