MMsINC Database Search


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

MMsINC code: MMs01201558

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₄-

SMILES:

Clc1cc(N2C(=O)c3c(N(C(C(=O)[O-])C)C2=O)cccc3)ccc1C

InChI:

InChI=1/C18H15ClN2O4/c1-10-7-8-12(9-14(10)19)21-16(22)13-5-3-4-6-15(13)20(18(21)25)11(2)17(23)24/h3-9,11H,1-2H3,(H,23,24)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4449 kcal/mol

Physical Properties
Molecular Weight: 357.773 g/mol	logS: -5.02804	SlogP: 2.37362	Reactive groups: 0

Topological Properties
Globularity: 0.0517393	Sterimol/B1: 3.3144	Sterimol/B2: 4.05364	Sterimol/B3: 5.46927
Sterimol/B4: 6.10622	Sterimol/L: 15.1556

Surface and Volume Properties
Accessible surface: 560.036	Positive charged surface: 261.457	Negative charged surface: 298.579	Volume: 312.625
Hydrophobic surface: 422.456	Hydrophilic surface: 137.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01201557
COMGENEX-ZINC06766064