MMsINC Database Search


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MMsINC code: MMs00838004

Type: Neutral
Formula: C₁₅H₁₀ClNO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5138 kcal/mol

Physical Properties
Molecular Weight: 319.7 g/mol	logS: -4.02796	SlogP: 2.9887	Reactive groups: 0

Topological Properties
Globularity: 0.0694607	Sterimol/B1: 2.65451	Sterimol/B2: 3.5915	Sterimol/B3: 5.99956
Sterimol/B4: 6.05578	Sterimol/L: 15.9656

Surface and Volume Properties
Accessible surface: 519.58	Positive charged surface: 249.13	Negative charged surface: 270.449	Volume: 264.875
Hydrophobic surface: 311.508	Hydrophilic surface: 208.072

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00838005
CHEMDIV-ZINC00196956