MMsINC Database Search


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

MMsINC code: MMs01511805

Type: Neutral
Formula: C₁₉H₁₂ClNO₅

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(Oc1ccc(Oc2ccccc2)cc1)=O

InChI:

InChI=1/C19H12ClNO5/c20-17-11-6-13(12-18(17)21(23)24)19(22)26-16-9-7-15(8-10-16)25-14-4-2-1-3-5-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.941 kcal/mol

Physical Properties
Molecular Weight: 369.76 g/mol	logS: -6.80617	SlogP: 5.2597	Reactive groups: 0

Topological Properties
Globularity: 0.0359808	Sterimol/B1: 3.16178	Sterimol/B2: 3.17316	Sterimol/B3: 4.21215
Sterimol/B4: 5.77393	Sterimol/L: 19.328

Surface and Volume Properties
Accessible surface: 607.928	Positive charged surface: 264.901	Negative charged surface: 343.027	Volume: 318
Hydrophobic surface: 503.94	Hydrophilic surface: 103.988

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.