MMsINC Database Search


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MMsINC code: MMs01073719

Type: Ionized
Formula: C₁₇H₁₅ClNO₄-

SMILES:

Clc1ccccc1C(=O)NC(CC(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C17H16ClNO4/c1-23-12-8-6-11(7-9-12)15(10-16(20)21)19-17(22)13-4-2-3-5-14(13)18/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2803 kcal/mol

Physical Properties
Molecular Weight: 332.763 g/mol	logS: -4.22179	SlogP: 2.0552	Reactive groups: 0

Topological Properties
Globularity: 0.108951	Sterimol/B1: 2.46936	Sterimol/B2: 2.66729	Sterimol/B3: 4.8484
Sterimol/B4: 8.12781	Sterimol/L: 15.3569

Surface and Volume Properties
Accessible surface: 565.148	Positive charged surface: 294.573	Negative charged surface: 270.575	Volume: 301
Hydrophobic surface: 435.328	Hydrophilic surface: 129.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01073718
CHEMSTAR-ZINC00203409