MMsINC Database Search


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MMsINC code: MMs03001343

Type: Ionized
Formula: C₁₆H₁₂ClN₂O₄-

SMILES:

Clc1ccc(cc1)\C=N\OCC(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H13ClN2O4/c17-12-7-5-11(6-8-12)9-18-23-10-15(20)19-14-4-2-1-3-13(14)16(21)22/h1-9H,10H2,(H,19,20)(H,21,22)/p-1/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.867 kcal/mol

Physical Properties
Molecular Weight: 331.735 g/mol	logS: -4.57911	SlogP: 1.6927	Reactive groups: 0

Topological Properties
Globularity: 0.00186328	Sterimol/B1: 2.37961	Sterimol/B2: 2.3826	Sterimol/B3: 3.58374
Sterimol/B4: 5.71587	Sterimol/L: 20.077

Surface and Volume Properties
Accessible surface: 580.115	Positive charged surface: 279.208	Negative charged surface: 300.907	Volume: 291.125
Hydrophobic surface: 429.92	Hydrophilic surface: 150.195

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:

MMs03001342
PUBCHEM-ZINC03147816