MMsINC Database Search


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

MMsINC code: MMs00809147

Type: Ionized
Formula: C₁₆H₁₃ClNO₄-

SMILES:

Clc1ccc(N2C(=O)C3C(CC=C(C3)C)C2=O)cc1C(=O)[O-]

InChI:

InChI=1/C16H14ClNO4/c1-8-2-4-10-11(6-8)15(20)18(14(10)19)9-3-5-13(17)12(7-9)16(21)22/h2-3,5,7,10-11H,4,6H2,1H3,(H,21,22)/p-1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8763 kcal/mol

Physical Properties
Molecular Weight: 318.736 g/mol	logS: -3.24313	SlogP: 1.5492	Reactive groups: 0

Topological Properties
Globularity: 0.0282181	Sterimol/B1: 3.01323	Sterimol/B2: 3.17219	Sterimol/B3: 3.76422
Sterimol/B4: 4.89239	Sterimol/L: 16.2669

Surface and Volume Properties
Accessible surface: 510.945	Positive charged surface: 241.813	Negative charged surface: 269.132	Volume: 274.75
Hydrophobic surface: 348.543	Hydrophilic surface: 162.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00809146
CHEMBRIDGE-ZINC04893237