MMsINC Database Search


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

MMsINC code: MMs01378323

Type: Neutral
Formula: C₁₅H₁₂ClNO₅

SMILES:

Clc1cc([N+](=O)[O-])ccc1C(Oc1ccc(OCC)cc1)=O

InChI:

InChI=1/C15H12ClNO5/c1-2-21-11-4-6-12(7-5-11)22-15(18)13-8-3-10(17(19)20)9-14(13)16/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6305 kcal/mol

Physical Properties
Molecular Weight: 321.716 g/mol	logS: -5.40105	SlogP: 3.8661	Reactive groups: 0

Topological Properties
Globularity: 0.0327277	Sterimol/B1: 3.06144	Sterimol/B2: 3.69892	Sterimol/B3: 3.72163
Sterimol/B4: 4.56637	Sterimol/L: 18.8207

Surface and Volume Properties
Accessible surface: 545.632	Positive charged surface: 261.361	Negative charged surface: 284.272	Volume: 272.25
Hydrophobic surface: 412.492	Hydrophilic surface: 133.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.