MMsINC Database Search


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MMsINC code: MMs02643642

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cc(NC(=O)c2ccc(OCC)cc2)c(cc1)C(O)=O

InChI:

InChI=1/C16H14ClNO4/c1-2-22-12-6-3-10(4-7-12)15(19)18-14-9-11(17)5-8-13(14)16(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6378 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.43615	SlogP: 3.6892	Reactive groups: 0

Topological Properties
Globularity: 0.0152228	Sterimol/B1: 2.61504	Sterimol/B2: 2.80929	Sterimol/B3: 4.89482
Sterimol/B4: 5.65173	Sterimol/L: 17.1

Surface and Volume Properties
Accessible surface: 552.776	Positive charged surface: 296.618	Negative charged surface: 256.159	Volume: 284
Hydrophobic surface: 407.219	Hydrophilic surface: 145.557

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02643643
PUBCHEM-ZINC00237515