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MMsINC code: MMs02838179

Type: Ionized
Formula: C₂₁H₁₈ClN₂O₄-

SMILES:

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

InChI:

InChI=1/C21H19ClN2O4/c1-2-3-5-13-8-10-16(11-9-13)24-19(25)17(22)18(20(24)26)23-15-7-4-6-14(12-15)21(27)28/h4,6-12,23H,2-3,5H2,1H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9808 kcal/mol

Physical Properties
Molecular Weight: 397.838 g/mol	logS: -7.25956	SlogP: 2.93727	Reactive groups: 1

Topological Properties
Globularity: 0.0379993	Sterimol/B1: 2.55015	Sterimol/B2: 3.15853	Sterimol/B3: 5.00688
Sterimol/B4: 8.05335	Sterimol/L: 20.3341

Surface and Volume Properties
Accessible surface: 665.035	Positive charged surface: 344.433	Negative charged surface: 320.601	Volume: 362
Hydrophobic surface: 484.221	Hydrophilic surface: 180.814

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:

MMs02838178
PUBCHEM-ZINC01989579