MMsINC Database Search


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

MMsINC code: MMs00656444

Type: Neutral
Formula: C₁₇H₁₂ClNO₄

SMILES:

Clc1ccc(cc1)C1=Cc2c(OC1=O)cc(OCC(=O)N)cc2

InChI:

InChI=1/C17H12ClNO4/c18-12-4-1-10(2-5-12)14-7-11-3-6-13(22-9-16(19)20)8-15(11)23-17(14)21/h1-8H,9H2,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4608 kcal/mol

Physical Properties
Molecular Weight: 329.739 g/mol	logS: -5.61172	SlogP: 2.6637	Reactive groups: 0

Topological Properties
Globularity: 0.0234769	Sterimol/B1: 2.2215	Sterimol/B2: 3.2269	Sterimol/B3: 3.99925
Sterimol/B4: 4.48284	Sterimol/L: 19.8116

Surface and Volume Properties
Accessible surface: 556.83	Positive charged surface: 277.866	Negative charged surface: 278.964	Volume: 286
Hydrophobic surface: 381.753	Hydrophilic surface: 175.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.