MMsINC Database Search


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MMsINC code: MMs00482434

Type: Ionized
Formula: C₁₃H₁₂ClN₂O₃-

SMILES:

ClCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C13H13ClN2O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5731 kcal/mol

Physical Properties
Molecular Weight: 279.703 g/mol	logS: -2.90395	SlogP: 0.18387	Reactive groups: 1

Topological Properties
Globularity: 0.259776	Sterimol/B1: 2.19509	Sterimol/B2: 4.81321	Sterimol/B3: 5.50445
Sterimol/B4: 5.61819	Sterimol/L: 12.2107

Surface and Volume Properties
Accessible surface: 465.026	Positive charged surface: 222.485	Negative charged surface: 239.227	Volume: 247.125
Hydrophobic surface: 239.106	Hydrophilic surface: 225.92

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

MMs00482433
BACHEM-ZINC01605478