MMsINC Database Search


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

MMsINC code: MMs00678006

Type: Neutral
Formula: C₂₅H₁₇ClN₂O₄

SMILES:

Clc1ccc(cc1)C(Oc1cc2c([nH]cc2CCN2C(=O)c3c(cccc3)C2=O)cc1)=O

InChI:

InChI=1/C25H17ClN2O4/c26-17-7-5-15(6-8-17)25(31)32-18-9-10-22-21(13-18)16(14-27-22)11-12-28-23(29)19-3-1-2-4-20(19)24(28)30/h1-10,13-14,27H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8803 kcal/mol

Physical Properties
Molecular Weight: 444.874 g/mol	logS: -6.90235	SlogP: 4.87917	Reactive groups: 0

Topological Properties
Globularity: 0.041491	Sterimol/B1: 3.57716	Sterimol/B2: 3.70498	Sterimol/B3: 3.7748
Sterimol/B4: 10.7339	Sterimol/L: 18.4129

Surface and Volume Properties
Accessible surface: 713.635	Positive charged surface: 354.421	Negative charged surface: 355.052	Volume: 397.5
Hydrophobic surface: 564.405	Hydrophilic surface: 149.23

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.