MMsINC Database Search


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

MMsINC code: MMs00802967

Type: Neutral
Formula: C₁₅H₉NO₅

SMILES:

O1c2cc(O)ccc2C=C(c2ccc([N+](=O)[O-])cc2)C1=O

InChI:

InChI=1/C15H9NO5/c17-12-6-3-10-7-13(15(18)21-14(10)8-12)9-1-4-11(5-2-9)16(19)20/h1-8,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2445 kcal/mol

Physical Properties
Molecular Weight: 283.239 g/mol	logS: -4.97677	SlogP: 2.76	Reactive groups: 0

Topological Properties
Globularity: 0.0399584	Sterimol/B1: 2.14546	Sterimol/B2: 2.92026	Sterimol/B3: 4.01459
Sterimol/B4: 4.9078	Sterimol/L: 16.2532

Surface and Volume Properties
Accessible surface: 483.122	Positive charged surface: 218.608	Negative charged surface: 264.514	Volume: 240.5
Hydrophobic surface: 293.123	Hydrophilic surface: 189.999

Pharmacophoric Properties
Hydrogen bond donors: 1	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.