MMsINC Database Search


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

MMsINC code: MMs01232379

Type: Neutral
Formula: C₁₅H₁₁NO₆

SMILES:

O(C(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O)c1ccccc1

InChI:

InChI=1/C15H11NO6/c1-21-14(17)10-7-11(9-12(8-10)16(19)20)15(18)22-13-5-3-2-4-6-13/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.738 kcal/mol

Physical Properties
Molecular Weight: 301.254 g/mol	logS: -4.6709	SlogP: 2.6006	Reactive groups: 0

Topological Properties
Globularity: 0.0428372	Sterimol/B1: 2.3742	Sterimol/B2: 3.41818	Sterimol/B3: 3.75797
Sterimol/B4: 7.85772	Sterimol/L: 16.9876

Surface and Volume Properties
Accessible surface: 535.135	Positive charged surface: 278.09	Negative charged surface: 257.046	Volume: 263
Hydrophobic surface: 381.663	Hydrophilic surface: 153.472

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.