MMsINC Database Search


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

MMsINC code: MMs02118170

Type: Neutral
Formula: C₁₅H₁₂ClNO₄

SMILES:

Clc1ccc(cc1)-c1n2c(CCC2)c(C(O)=O)c1C(O)=O

InChI:

InChI=1/C15H12ClNO4/c16-9-5-3-8(4-6-9)13-12(15(20)21)11(14(18)19)10-2-1-7-17(10)13/h3-6H,1-2,7H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4558 kcal/mol

Physical Properties
Molecular Weight: 305.717 g/mol	logS: -3.32894	SlogP: 3.41747	Reactive groups: 0

Topological Properties
Globularity: 0.0974057	Sterimol/B1: 2.19307	Sterimol/B2: 3.88464	Sterimol/B3: 4.77855
Sterimol/B4: 5.83184	Sterimol/L: 13.8068

Surface and Volume Properties
Accessible surface: 512.755	Positive charged surface: 259.398	Negative charged surface: 253.358	Volume: 263.375
Hydrophobic surface: 328.434	Hydrophilic surface: 184.321

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

MMs02118171
KEYORGANICS-ZINC04041230