MMsINC Database Search


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MMsINC code: MMs02832246

Type: Ionized
Formula: C₁₈H₁₂ClN₂O₄-

SMILES:

ClC1=C(Nc2cc(ccc2)C(=O)[O-])C(=O)N(C1=O)c1ccc(cc1)C

InChI:

InChI=1/C18H13ClN2O4/c1-10-5-7-13(8-6-10)21-16(22)14(19)15(17(21)23)20-12-4-2-3-11(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)=76.8287 kcal/mol

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

Topological Properties
Globularity: 0.0244989	Sterimol/B1: 2.57613	Sterimol/B2: 3.16022	Sterimol/B3: 3.45953
Sterimol/B4: 8.06217	Sterimol/L: 17.7406

Surface and Volume Properties
Accessible surface: 578.439	Positive charged surface: 259.213	Negative charged surface: 319.226	Volume: 308.25
Hydrophobic surface: 420.26	Hydrophilic surface: 158.179

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:

MMs02832245
PUBCHEM-ZINC01935018