MMsINC Database Search


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

MMsINC code: MMs00770634

Type: Ionized
Formula: C₁₆H₁₃ClNO₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5289 kcal/mol

Physical Properties
Molecular Weight: 318.736 g/mol	logS: -4.43086	SlogP: 1.89327	Reactive groups: 0

Topological Properties
Globularity: 0.147125	Sterimol/B1: 2.12648	Sterimol/B2: 3.97279	Sterimol/B3: 6.41338
Sterimol/B4: 7.14732	Sterimol/L: 15.0934

Surface and Volume Properties
Accessible surface: 548.278	Positive charged surface: 281.912	Negative charged surface: 266.366	Volume: 283.875
Hydrophobic surface: 442.218	Hydrophilic surface: 106.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00770633
CHEMBRIDGE-ZINC04523766