MMsINC Database Search


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MMsINC code: MMs01247555

Type: Neutral
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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4275 kcal/mol

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

Topological Properties
Globularity: 0.147661	Sterimol/B1: 2.65982	Sterimol/B2: 4.40683	Sterimol/B3: 4.43738
Sterimol/B4: 6.28111	Sterimol/L: 12.5397

Surface and Volume Properties
Accessible surface: 467.309	Positive charged surface: 234.137	Negative charged surface: 230.546	Volume: 246.5
Hydrophobic surface: 251.862	Hydrophilic surface: 215.447

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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Ions/Tautomers related molecules

MMs01247556
ENAMINE-ZINC02022282