MMsINC Database Search


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

MMsINC code: MMs00635416

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1cc2c(N(C)C(=O)C2(O)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C17H13ClN2O2/c1-20-15-7-6-10(18)8-12(15)17(22,16(20)21)13-9-19-14-5-3-2-4-11(13)14/h2-9,19,22H,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5197 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.19293	SlogP: 3.3451	Reactive groups: 0

Topological Properties
Globularity: 0.398938	Sterimol/B1: 2.69781	Sterimol/B2: 3.03024	Sterimol/B3: 6.44844
Sterimol/B4: 7.42912	Sterimol/L: 11.7518

Surface and Volume Properties
Accessible surface: 506.975	Positive charged surface: 257.62	Negative charged surface: 246.937	Volume: 279.875
Hydrophobic surface: 396.118	Hydrophilic surface: 110.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.