MMsINC Database Search


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MMsINC code: MMs00838005

Type: Ionized
Formula: C₁₅H₈ClNO₅-2

SMILES:

Clc1cc(NC(=O)c2ccc(cc2C(=O)[O-])C(=O)[O-])ccc1

InChI:

InChI=1/C15H10ClNO5/c16-9-2-1-3-10(7-9)17-13(18)11-5-4-8(14(19)20)6-12(11)15(21)22/h1-7H,(H,17,18)(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2512 kcal/mol

Physical Properties
Molecular Weight: 317.684 g/mol	logS: -4.54886	SlogP: 0.3193	Reactive groups: 0

Topological Properties
Globularity: 0.0109864	Sterimol/B1: 2.097	Sterimol/B2: 3.46964	Sterimol/B3: 3.60075
Sterimol/B4: 5.8778	Sterimol/L: 15.9804

Surface and Volume Properties
Accessible surface: 503.261	Positive charged surface: 176.389	Negative charged surface: 326.872	Volume: 260.625
Hydrophobic surface: 313.363	Hydrophilic surface: 189.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00838004
CHEMDIV-ZINC00196956