MMsINC Database Search


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MMsINC code: MMs00490394

Type: Ionized
Formula: C₁₆H₁₃ClNO₄-

SMILES:

Clc1ccccc1OCC(=O)Nc1ccc(cc1C(=O)[O-])C

InChI:

InChI=1/C16H14ClNO4/c1-10-6-7-13(11(8-10)16(20)21)18-15(19)9-22-14-5-3-2-4-12(14)17/h2-8H,9H2,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.388 kcal/mol

Physical Properties
Molecular Weight: 318.736 g/mol	logS: -4.86975	SlogP: 2.02942	Reactive groups: 0

Topological Properties
Globularity: 0.0274939	Sterimol/B1: 2.75854	Sterimol/B2: 3.52695	Sterimol/B3: 4.59548
Sterimol/B4: 5.5996	Sterimol/L: 17.2131

Surface and Volume Properties
Accessible surface: 555.142	Positive charged surface: 260.89	Negative charged surface: 294.252	Volume: 281.625
Hydrophobic surface: 434.326	Hydrophilic surface: 120.816

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:

MMs00490393
CHEMBLOCK-ZINC00053675