MMsINC Database Search


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

MMsINC code: MMs01578362

Type: Neutral
Formula: C₁₇H₁₄ClNO₇

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(OCC(=O)c1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C17H14ClNO7/c1-24-15-6-4-10(8-16(15)25-2)14(20)9-26-17(21)11-3-5-12(18)13(7-11)19(22)23/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.878 kcal/mol

Physical Properties
Molecular Weight: 379.752 g/mol	logS: -5.49114	SlogP: 3.3051	Reactive groups: 0

Topological Properties
Globularity: 0.00491362	Sterimol/B1: 2.05378	Sterimol/B2: 2.37333	Sterimol/B3: 2.38144
Sterimol/B4: 7.56569	Sterimol/L: 19.5675

Surface and Volume Properties
Accessible surface: 621.184	Positive charged surface: 342.795	Negative charged surface: 278.389	Volume: 318.25
Hydrophobic surface: 456.765	Hydrophilic surface: 164.419

Pharmacophoric Properties
Hydrogen bond donors: 0	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.