MMsINC Database Search


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MMsINC code: MMs03128880

Type: Ionized
Formula: C₁₈H₁₄ClO₄-

SMILES:

Clc1c(O)c(ccc1C(C(=O)[O-])C)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C18H15ClO4/c1-11(18(22)23)13-8-9-14(17(21)16(13)19)15(20)10-7-12-5-3-2-4-6-12/h2-11,21H,1H3,(H,22,23)/p-1/b10-7+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7509 kcal/mol

Physical Properties
Molecular Weight: 329.759 g/mol	logS: -4.82894	SlogP: 2.7951	Reactive groups: 1

Topological Properties
Globularity: 0.0272017	Sterimol/B1: 2.07716	Sterimol/B2: 3.89732	Sterimol/B3: 5.36402
Sterimol/B4: 5.76651	Sterimol/L: 16.9734

Surface and Volume Properties
Accessible surface: 562.459	Positive charged surface: 258.181	Negative charged surface: 304.279	Volume: 302
Hydrophobic surface: 407.535	Hydrophilic surface: 154.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03128879
PUBCHEM-ZINC04528969