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MMsINC code: MMs02832274

Type: Ionized
Formula: C₁₈H₁₂ClN₂O₄-

SMILES:

ClC1=C(Nc2cc(ccc2)C(=O)[O-])C(=O)N(C1=O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7514 kcal/mol

Physical Properties
Molecular Weight: 355.757 g/mol	logS: -5.7139	SlogP: 1.90312	Reactive groups: 1

Topological Properties
Globularity: 0.023371	Sterimol/B1: 3.24577	Sterimol/B2: 3.25134	Sterimol/B3: 5.08469
Sterimol/B4: 5.97553	Sterimol/L: 17.9201

Surface and Volume Properties
Accessible surface: 578.141	Positive charged surface: 255.214	Negative charged surface: 322.927	Volume: 306.625
Hydrophobic surface: 418.468	Hydrophilic surface: 159.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02832273
PUBCHEM-ZINC01935048