MMsINC Database Search


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

MMsINC code: MMs01440004

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₅

SMILES:

Clc1cc(ccc1NC(=O)COC(=O)CN1C(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C19H15ClN2O5/c1-11-6-7-15(14(20)8-11)21-16(23)10-27-17(24)9-22-18(25)12-4-2-3-5-13(12)19(22)26/h2-8H,9-10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1046 kcal/mol

Physical Properties
Molecular Weight: 386.791 g/mol	logS: -5.54754	SlogP: 2.42632	Reactive groups: 1

Topological Properties
Globularity: 0.0267215	Sterimol/B1: 3.11121	Sterimol/B2: 3.86199	Sterimol/B3: 3.87236
Sterimol/B4: 5.85584	Sterimol/L: 21.0955

Surface and Volume Properties
Accessible surface: 646.276	Positive charged surface: 335.339	Negative charged surface: 310.936	Volume: 334
Hydrophobic surface: 485.246	Hydrophilic surface: 161.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.