MMsINC Database Search


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

MMsINC code: MMs00851140

Type: Neutral
Formula: C₁₅H₁₂ClNO₂

SMILES:

Clc1cc2-c3c(c(nc(C)c3C)C)C(Oc2cc1)=O

InChI:

InChI=1/C15H12ClNO2/c1-7-8(2)17-9(3)14-13(7)11-6-10(16)4-5-12(11)19-15(14)18/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.68 kcal/mol

Physical Properties
Molecular Weight: 273.719 g/mol	logS: -4.95496	SlogP: 3.85986	Reactive groups: 0

Topological Properties
Globularity: 0.0500174	Sterimol/B1: 2.2166	Sterimol/B2: 2.5415	Sterimol/B3: 3.63888
Sterimol/B4: 7.82451	Sterimol/L: 12.315

Surface and Volume Properties
Accessible surface: 458.033	Positive charged surface: 230.575	Negative charged surface: 218.917	Volume: 245.75
Hydrophobic surface: 397.386	Hydrophilic surface: 60.647

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.