MMsINC Database Search


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MMsINC code: MMs02673214

Type: Ionized
Formula: C₁₇H₁₅ClNO₄-

SMILES:

Clc1cc(ccc1OCc1ccccc1)CC(=O)NCC(=O)[O-]

InChI:

InChI=1/C17H16ClNO4/c18-14-8-13(9-16(20)19-10-17(21)22)6-7-15(14)23-11-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0861 kcal/mol

Physical Properties
Molecular Weight: 332.763 g/mol	logS: -4.40134	SlogP: 1.59397	Reactive groups: 0

Topological Properties
Globularity: 0.0588601	Sterimol/B1: 3.61799	Sterimol/B2: 3.63129	Sterimol/B3: 3.716
Sterimol/B4: 5.05637	Sterimol/L: 19.5339

Surface and Volume Properties
Accessible surface: 598.117	Positive charged surface: 307.199	Negative charged surface: 290.917	Volume: 302.125
Hydrophobic surface: 453.672	Hydrophilic surface: 144.445

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02673213
PUBCHEM-ZINC00395736