MMsINC Database Search


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

MMsINC code: MMs01570616

Type: Neutral
Formula: C₁₅H₁₁NO₆

SMILES:

O1c2cc(ccc2OC1)C(OCc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C15H11NO6/c17-15(11-3-6-13-14(7-11)22-9-21-13)20-8-10-1-4-12(5-2-10)16(18)19/h1-7H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7027 kcal/mol

Physical Properties
Molecular Weight: 301.254 g/mol	logS: -4.27984	SlogP: 2.9469	Reactive groups: 0

Topological Properties
Globularity: 0.0494582	Sterimol/B1: 2.42461	Sterimol/B2: 3.75773	Sterimol/B3: 4.78692
Sterimol/B4: 4.8131	Sterimol/L: 17.6174

Surface and Volume Properties
Accessible surface: 521.629	Positive charged surface: 274.325	Negative charged surface: 247.304	Volume: 256.5
Hydrophobic surface: 342.913	Hydrophilic surface: 178.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.