MMsINC Database Search


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

MMsINC code: MMs02363571

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1cc(OC)c(NC(=O)Nc2ccc(cc2)C(O)=O)cc1

InChI:

InChI=1/C15H13ClN2O4/c1-22-13-8-10(16)4-7-12(13)18-15(21)17-11-5-2-9(3-6-11)14(19)20/h2-8H,1H3,(H,19,20)(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9818 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -4.00612	SlogP: 3.6908	Reactive groups: 0

Topological Properties
Globularity: 0.0148429	Sterimol/B1: 2.46898	Sterimol/B2: 2.57398	Sterimol/B3: 3.03134
Sterimol/B4: 7.17307	Sterimol/L: 16.6676

Surface and Volume Properties
Accessible surface: 549.386	Positive charged surface: 310.435	Negative charged surface: 238.952	Volume: 276
Hydrophobic surface: 391.021	Hydrophilic surface: 158.365

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02363572
NCID-ZINC01753841