MMsINC Database Search


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

MMsINC code: MMs00770633

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cc(NC(=O)Cc2ccccc2OC)c(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2544 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.17041	SlogP: 3.22797	Reactive groups: 0

Topological Properties
Globularity: 0.144762	Sterimol/B1: 2.35279	Sterimol/B2: 2.4841	Sterimol/B3: 5.66848
Sterimol/B4: 7.99985	Sterimol/L: 14.1857

Surface and Volume Properties
Accessible surface: 550.368	Positive charged surface: 320.065	Negative charged surface: 230.303	Volume: 284.375
Hydrophobic surface: 435.15	Hydrophilic surface: 115.218

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00770634
CHEMBRIDGE-ZINC04523766