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MMsINC code: MMs01774401

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(O)=O)C(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C18H13ClN2O4/c19-14-15(20-13-8-4-7-12(9-13)18(24)25)17(23)21(16(14)22)10-11-5-2-1-3-6-11/h1-9,20H,10H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0489 kcal/mol

Physical Properties
Molecular Weight: 356.765 g/mol	logS: -4.92357	SlogP: 3.1914	Reactive groups: 1

Topological Properties
Globularity: 0.0885648	Sterimol/B1: 3.22486	Sterimol/B2: 3.31177	Sterimol/B3: 5.03391
Sterimol/B4: 7.15689	Sterimol/L: 17.3176

Surface and Volume Properties
Accessible surface: 578.112	Positive charged surface: 281.323	Negative charged surface: 296.789	Volume: 310.375
Hydrophobic surface: 401.445	Hydrophilic surface: 176.667

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

MMs01774402
IBS-ZINC01779589