MMsINC Database Search


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

MMsINC code: MMs02595209

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃

SMILES:

Clc1ccc(NC(=O)Nc2cc(ccc2C)C(O)=O)cc1

InChI:

InChI=1/C15H13ClN2O3/c1-9-2-3-10(14(19)20)8-13(9)18-15(21)17-12-6-4-11(16)5-7-12/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)=61.5053 kcal/mol

Physical Properties
Molecular Weight: 304.733 g/mol	logS: -4.11621	SlogP: 3.99062	Reactive groups: 0

Topological Properties
Globularity: 0.0449487	Sterimol/B1: 2.00418	Sterimol/B2: 3.02603	Sterimol/B3: 3.57124
Sterimol/B4: 8.56005	Sterimol/L: 15.5291

Surface and Volume Properties
Accessible surface: 522.92	Positive charged surface: 267.646	Negative charged surface: 255.273	Volume: 268.625
Hydrophobic surface: 379.679	Hydrophilic surface: 143.241

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02595210
OTAVA-ZINC05375250