MMsINC Database Search


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

MMsINC code: MMs02586875

Type: Neutral
Formula: C₁₄H₈ClNO₂

SMILES:

Clc1c2c(ncc1C(O)=O)c1c(cc2)cccc1

InChI:

InChI=1/C14H8ClNO2/c15-12-10-6-5-8-3-1-2-4-9(8)13(10)16-7-11(12)14(17)18/h1-7H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5863 kcal/mol

Physical Properties
Molecular Weight: 257.676 g/mol	logS: -4.55499	SlogP: 3.7396	Reactive groups: 0

Topological Properties
Globularity: 1.44831e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10034	Sterimol/B3: 3.61326
Sterimol/B4: 5.13155	Sterimol/L: 13.9804

Surface and Volume Properties
Accessible surface: 433.63	Positive charged surface: 215.083	Negative charged surface: 201.94	Volume: 221.875
Hydrophobic surface: 330.525	Hydrophilic surface: 103.105

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02586876
OTAVA-ZINC05010779