MMsINC Database Search


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

MMsINC code: MMs03403649

Type: Neutral
Formula: C₁₆H₁₀ClNO₂

SMILES:

Clc1cc2c(NC(OC2(C#C)c2ccccc2)=O)cc1

InChI:

InChI=1/C16H10ClNO2/c1-2-16(11-6-4-3-5-7-11)13-10-12(17)8-9-14(13)18-15(19)20-16/h1,3-10H,(H,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6565 kcal/mol

Physical Properties
Molecular Weight: 283.714 g/mol	logS: -5.20703	SlogP: 4.09041	Reactive groups: 0

Topological Properties
Globularity: 0.362946	Sterimol/B1: 2.31691	Sterimol/B2: 3.55525	Sterimol/B3: 6.74291
Sterimol/B4: 7.13851	Sterimol/L: 11.9375

Surface and Volume Properties
Accessible surface: 480.321	Positive charged surface: 192.822	Negative charged surface: 287.499	Volume: 254.125
Hydrophobic surface: 393.66	Hydrophilic surface: 86.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.