MMsINC Database Search


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MMsINC code: MMs00793931

Type: Ionized
Formula: C₁₅H₁₁ClNO₅-

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(O)cc2C(=O)[O-])cc1

InChI:

InChI=1/C15H12ClNO5/c16-9-1-4-11(5-2-9)22-8-14(19)17-13-6-3-10(18)7-12(13)15(20)21/h1-7,18H,8H2,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0362 kcal/mol

Physical Properties
Molecular Weight: 320.708 g/mol	logS: -4.03388	SlogP: 1.4266	Reactive groups: 0

Topological Properties
Globularity: 0.00266193	Sterimol/B1: 2.38286	Sterimol/B2: 2.38953	Sterimol/B3: 2.74134
Sterimol/B4: 6.52577	Sterimol/L: 18.413

Surface and Volume Properties
Accessible surface: 533.433	Positive charged surface: 241.085	Negative charged surface: 292.348	Volume: 271.625
Hydrophobic surface: 362.86	Hydrophilic surface: 170.573

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00793930
CHEMBRIDGE-ZINC04825593