MMsINC Database Search


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

MMsINC code: MMs01298107

Type: Neutral
Formula: C₁₈H₁₁ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1nc(N)c2c(c1)-c1c(OC2=O)cccc1

InChI:

InChI=1/C18H11ClN2O2/c19-11-7-5-10(6-8-11)14-9-13-12-3-1-2-4-15(12)23-18(22)16(13)17(20)21-14/h1-9H,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3561 kcal/mol

Physical Properties
Molecular Weight: 322.751 g/mol	logS: -6.59503	SlogP: 4.1838	Reactive groups: 0

Topological Properties
Globularity: 0.00301997	Sterimol/B1: 2.09954	Sterimol/B2: 2.5494	Sterimol/B3: 2.55417
Sterimol/B4: 8.32141	Sterimol/L: 15.9726

Surface and Volume Properties
Accessible surface: 521.572	Positive charged surface: 235.216	Negative charged surface: 270.257	Volume: 284
Hydrophobic surface: 390.8	Hydrophilic surface: 130.772

Pharmacophoric Properties
Hydrogen bond donors: 1	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.