MMsINC Database Search


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

MMsINC code: MMs02604745

Type: Neutral
Formula: C₁₇H₁₁ClN₂O₄

SMILES:

Clc1cc(Nc2c3cc(ccc3ncc2C(O)=O)C(O)=O)ccc1

InChI:

InChI=1/C17H11ClN2O4/c18-10-2-1-3-11(7-10)20-15-12-6-9(16(21)22)4-5-14(12)19-8-13(15)17(23)24/h1-8H,(H,19,20)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2811 kcal/mol

Physical Properties
Molecular Weight: 342.738 g/mol	logS: -4.26683	SlogP: 4.0282	Reactive groups: 0

Topological Properties
Globularity: 0.159387	Sterimol/B1: 2.29464	Sterimol/B2: 3.33858	Sterimol/B3: 5.73898
Sterimol/B4: 8.47821	Sterimol/L: 11.9797

Surface and Volume Properties
Accessible surface: 540.764	Positive charged surface: 279.147	Negative charged surface: 258.643	Volume: 289.25
Hydrophobic surface: 328.755	Hydrophilic surface: 212.009

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02604746
OTAVA-ZINC05610184