MMsINC Database Search


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

MMsINC code: MMs01112456

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄

SMILES:

Clc1cc(cc(OCC)c1O)\C=N/NC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C20H17ClN2O4/c1-2-27-18-8-12(7-16(21)19(18)25)11-22-23-20(26)15-9-13-5-3-4-6-14(13)10-17(15)24/h3-11,24-25H,2H2,1H3,(H,23,26)/b22-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.431 kcal/mol

Physical Properties
Molecular Weight: 384.819 g/mol	logS: -5.80401	SlogP: 4.067	Reactive groups: 0

Topological Properties
Globularity: 0.0355329	Sterimol/B1: 2.27198	Sterimol/B2: 4.62733	Sterimol/B3: 5.28606
Sterimol/B4: 6.38479	Sterimol/L: 17.7965

Surface and Volume Properties
Accessible surface: 617.635	Positive charged surface: 351.75	Negative charged surface: 254.745	Volume: 343.875
Hydrophobic surface: 427.768	Hydrophilic surface: 189.867

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.