MMsINC Database Search


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

MMsINC code: MMs00916870

Type: Neutral
Formula: C₁₅H₁₂ClNO₄

SMILES:

Clc1ccc(N2C(=O)C3C(CC=CC3)C2=O)cc1C(O)=O

InChI:

InChI=1/C15H12ClNO4/c16-12-6-5-8(7-11(12)15(20)21)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4H2,(H,20,21)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8512 kcal/mol

Physical Properties
Molecular Weight: 305.717 g/mol	logS: -2.65228	SlogP: 2.4938	Reactive groups: 0

Topological Properties
Globularity: 0.0219153	Sterimol/B1: 2.73809	Sterimol/B2: 2.81388	Sterimol/B3: 2.99266
Sterimol/B4: 6.53558	Sterimol/L: 14.9599

Surface and Volume Properties
Accessible surface: 480.504	Positive charged surface: 254.804	Negative charged surface: 225.7	Volume: 256.25
Hydrophobic surface: 304.143	Hydrophilic surface: 176.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00916871
CHEMDIV-ZINC03863285