MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01306651

Type: Neutral
Formula: C₁₈H₁₂ClN₂O₃-

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C18H13ClN2O3/c19-12-7-5-11(6-8-12)16-9-14(18(24)20-10-17(22)23)13-3-1-2-4-15(13)21-16/h1-9H,10H2,(H,20,24)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3947 kcal/mol

Physical Properties
Molecular Weight: 339.758 g/mol	logS: -5.50531	SlogP: 2.0349	Reactive groups: 0

Topological Properties
Globularity: 0.037952	Sterimol/B1: 3.09907	Sterimol/B2: 3.20834	Sterimol/B3: 3.65735
Sterimol/B4: 10.254	Sterimol/L: 15.0673

Surface and Volume Properties
Accessible surface: 567.622	Positive charged surface: 253.341	Negative charged surface: 305.369	Volume: 300.625
Hydrophobic surface: 418.372	Hydrophilic surface: 149.25

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:

Ions/Tautomers related molecules

MMs01306652
ENAMINE-ZINC03207970