MMsINC Database Search


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

MMsINC code: MMs00070759

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₃

SMILES:

Clc1cc(NC(=O)CCN2C(=O)c3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C17H13ClN2O3/c18-11-4-3-5-12(10-11)19-15(21)8-9-20-16(22)13-6-1-2-7-14(13)17(20)23/h1-7,10H,8-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0007 kcal/mol

Physical Properties
Molecular Weight: 328.755 g/mol	logS: -4.54737	SlogP: 2.9648	Reactive groups: 0

Topological Properties
Globularity: 0.0364421	Sterimol/B1: 2.25762	Sterimol/B2: 3.72264	Sterimol/B3: 4.20386
Sterimol/B4: 4.59759	Sterimol/L: 18.2912

Surface and Volume Properties
Accessible surface: 561.826	Positive charged surface: 274.098	Negative charged surface: 287.728	Volume: 291
Hydrophobic surface: 444.123	Hydrophilic surface: 117.703

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.