MMsINC Database Search


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MMsINC code: MMs02348533

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₃

SMILES:

Clc1cc2nccc(Nc3cc(O)c(cc3)C(O)=O)c2cc1

InChI:

InChI=1/C16H11ClN2O3/c17-9-1-3-11-13(5-6-18-14(11)7-9)19-10-2-4-12(16(21)22)15(20)8-10/h1-8,20H,(H,18,19)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1845 kcal/mol

Physical Properties
Molecular Weight: 314.728 g/mol	logS: -3.93548	SlogP: 4.0356	Reactive groups: 0

Topological Properties
Globularity: 0.0277216	Sterimol/B1: 2.11061	Sterimol/B2: 3.61285	Sterimol/B3: 4.31202
Sterimol/B4: 4.59069	Sterimol/L: 17.0068

Surface and Volume Properties
Accessible surface: 515.223	Positive charged surface: 271.485	Negative charged surface: 237.894	Volume: 269.25
Hydrophobic surface: 350.768	Hydrophilic surface: 164.455

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02348534
NCID-ZINC01724547