MMsINC Database Search


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

MMsINC code: MMs01290641

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O(C(C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)C(=O)C

InChI:

InChI=1/C16H13NO5/c1-11(18)22-16(15(19)12-5-3-2-4-6-12)13-7-9-14(10-8-13)17(20)21/h2-10,16H,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5577 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -4.66345	SlogP: 3.1774	Reactive groups: 0

Topological Properties
Globularity: 0.192232	Sterimol/B1: 2.36466	Sterimol/B2: 3.40084	Sterimol/B3: 4.17103
Sterimol/B4: 10.4097	Sterimol/L: 12.4272

Surface and Volume Properties
Accessible surface: 520.847	Positive charged surface: 238.443	Negative charged surface: 282.404	Volume: 269
Hydrophobic surface: 374.356	Hydrophilic surface: 146.491

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.