MMsINC Database Search


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MMsINC code: MMs02817074

Type: Ionized
Formula: C₁₂H₈ClO₅-

SMILES:

Clc1ccc(cc1)/C(/O)=C\C(\O)=C\C(=O)C(=O)[O-]

InChI:

InChI=1/C12H9ClO5/c13-8-3-1-7(2-4-8)10(15)5-9(14)6-11(16)12(17)18/h1-6,14-15H,(H,17,18)/p-1/b9-6-,10-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3826 kcal/mol

Physical Properties
Molecular Weight: 267.644 g/mol	logS: -3.04017	SlogP: 0.9998	Reactive groups: 1

Topological Properties
Globularity: 0.0183226	Sterimol/B1: 2.21414	Sterimol/B2: 2.69074	Sterimol/B3: 3.02402
Sterimol/B4: 5.0393	Sterimol/L: 16.7981

Surface and Volume Properties
Accessible surface: 456.075	Positive charged surface: 177.191	Negative charged surface: 278.884	Volume: 221.125
Hydrophobic surface: 277.995	Hydrophilic surface: 178.08

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02817071
PUBCHEM-ZINC01633289