MMsINC Database Search


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

MMsINC code: MMs01484960

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₇

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(OC(C(=O)NCc1cc2OCOc2cc1)C)=O

InChI:

InChI=1/C18H15ClN2O7/c1-10(28-18(23)13-7-12(21(24)25)3-4-14(13)19)17(22)20-8-11-2-5-15-16(6-11)27-9-26-15/h2-7,10H,8-9H2,1H3,(H,20,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3386 kcal/mol

Physical Properties
Molecular Weight: 406.778 g/mol	logS: -5.51391	SlogP: 3.105	Reactive groups: 0

Topological Properties
Globularity: 0.0461275	Sterimol/B1: 2.14785	Sterimol/B2: 4.21666	Sterimol/B3: 5.95616
Sterimol/B4: 6.20685	Sterimol/L: 19.9237

Surface and Volume Properties
Accessible surface: 649.498	Positive charged surface: 329.919	Negative charged surface: 319.579	Volume: 339.375
Hydrophobic surface: 422.822	Hydrophilic surface: 226.676

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