MMsINC Database Search


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

MMsINC code: MMs02347395

Type: Neutral
Formula: C₁₉H₁₁ClO₅

SMILES:

Clc1c2c(c(C(O)=O)c(cc2)C(=O)c2ccccc2)c(cc1)C(O)=O

InChI:

InChI=1/C19H11ClO5/c20-14-9-8-13(18(22)23)15-11(14)6-7-12(16(15)19(24)25)17(21)10-4-2-1-3-5-10/h1-9H,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.14 kcal/mol

Physical Properties
Molecular Weight: 354.745 g/mol	logS: -6.00866	SlogP: 4.1206	Reactive groups: 0

Topological Properties
Globularity: 0.148789	Sterimol/B1: 2.98596	Sterimol/B2: 5.14791	Sterimol/B3: 5.40541
Sterimol/B4: 5.64927	Sterimol/L: 14.4647

Surface and Volume Properties
Accessible surface: 528.416	Positive charged surface: 235.395	Negative charged surface: 283.003	Volume: 298.375
Hydrophobic surface: 378.389	Hydrophilic surface: 150.027

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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

MMs02347396
NCID-ZINC01723073