MMsINC Database Search


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MMsINC code: MMs00780131

Type: Neutral
Formula: C₁₁H₈ClNO₅

SMILES:

Clc1cc(NC(=O)\C=C\C(O)=O)c(cc1)C(O)=O

InChI:

InChI=1/C11H8ClNO5/c12-6-1-2-7(11(17)18)8(5-6)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)(H,17,18)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2696 kcal/mol

Physical Properties
Molecular Weight: 269.64 g/mol	logS: -2.79232	SlogP: 1.6175	Reactive groups: 0

Topological Properties
Globularity: 0.015285	Sterimol/B1: 2.38462	Sterimol/B2: 2.47877	Sterimol/B3: 4.57436
Sterimol/B4: 6.44631	Sterimol/L: 14.3689

Surface and Volume Properties
Accessible surface: 458.755	Positive charged surface: 207.211	Negative charged surface: 251.543	Volume: 216.625
Hydrophobic surface: 231.663	Hydrophilic surface: 227.092

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00780132
CHEMBRIDGE-ZINC04724643