MMsINC Database Search


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

MMsINC code: MMs00780125

Type: Neutral
Formula: C₁₆H₁₆ClNO₄

SMILES:

ClC=1CC(C(=O)Nc2ccc(cc2)C(=O)C)C(CC=1)C(O)=O

InChI:

InChI=1/C16H16ClNO4/c1-9(19)10-2-5-12(6-3-10)18-15(20)14-8-11(17)4-7-13(14)16(21)22/h2-6,13-14H,7-8H2,1H3,(H,18,20)(H,21,22)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9088 kcal/mol

Physical Properties
Molecular Weight: 321.76 g/mol	logS: -2.65737	SlogP: 3.1701	Reactive groups: 0

Topological Properties
Globularity: 0.05994	Sterimol/B1: 3.16315	Sterimol/B2: 3.87333	Sterimol/B3: 5.33451
Sterimol/B4: 5.44029	Sterimol/L: 16.5434

Surface and Volume Properties
Accessible surface: 547.822	Positive charged surface: 294.961	Negative charged surface: 252.861	Volume: 284
Hydrophobic surface: 389.132	Hydrophilic surface: 158.69

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00780126
CHEMBRIDGE-ZINC04724640