MMsINC Database Search


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

MMsINC code: MMs03077011

Type: Neutral
Formula: C₁₉H₁₄ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(cc(cc2)C=O)c(CC(O)=O)c1C

InChI:

InChI=1/C19H14ClNO4/c1-11-15(9-18(23)24)16-8-12(10-22)2-7-17(16)21(11)19(25)13-3-5-14(20)6-4-13/h2-8,10H,9H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3969 kcal/mol

Physical Properties
Molecular Weight: 355.777 g/mol	logS: -4.80866	SlogP: 3.73119	Reactive groups: 1

Topological Properties
Globularity: 0.127575	Sterimol/B1: 2.5647	Sterimol/B2: 4.00953	Sterimol/B3: 4.48272
Sterimol/B4: 9.16961	Sterimol/L: 14.625

Surface and Volume Properties
Accessible surface: 576.378	Positive charged surface: 275.707	Negative charged surface: 297.911	Volume: 315.875
Hydrophobic surface: 396.682	Hydrophilic surface: 179.696

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03077012
PUBCHEM-ZINC03814490