MMsINC Database Search


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MMsINC code: MMs00661617

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₅

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cc(OC)c(OC)cc1C(O)=O

InChI:

InChI=1/C16H13Cl2NO5/c1-23-13-6-10(16(21)22)12(7-14(13)24-2)19-15(20)9-4-3-8(17)5-11(9)18/h3-7H,1-2H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.532 kcal/mol

Physical Properties
Molecular Weight: 370.188 g/mol	logS: -4.89361	SlogP: 3.9611	Reactive groups: 0

Topological Properties
Globularity: 0.0286335	Sterimol/B1: 3.05768	Sterimol/B2: 3.45402	Sterimol/B3: 5.30725
Sterimol/B4: 6.64699	Sterimol/L: 17.6297

Surface and Volume Properties
Accessible surface: 577.386	Positive charged surface: 328.898	Negative charged surface: 248.488	Volume: 304.25
Hydrophobic surface: 456.452	Hydrophilic surface: 120.934

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00661618
CHEMBRIDGE-ZINC01110230