MMsINC Database Search


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MMsINC code: MMs00152648

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C18H13ClN2O4/c1-10-15(16(21-25-10)11-6-2-4-8-13(11)19)17(22)20-14-9-5-3-7-12(14)18(23)24/h2-9H,1H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3209 kcal/mol

Physical Properties
Molecular Weight: 356.765 g/mol	logS: -5.41348	SlogP: 4.25392	Reactive groups: 0

Topological Properties
Globularity: 0.219558	Sterimol/B1: 2.38425	Sterimol/B2: 3.71583	Sterimol/B3: 4.75568
Sterimol/B4: 9.86269	Sterimol/L: 13.1437

Surface and Volume Properties
Accessible surface: 557.467	Positive charged surface: 266.427	Negative charged surface: 291.04	Volume: 308.625
Hydrophobic surface: 442.63	Hydrophilic surface: 114.837

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00152649
ASINEX-ZINC00715550