MMsINC Database Search


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

MMsINC code: MMs02377285

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

O(C(OCc1ccccc1)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H11NO5/c16-14(19-10-11-4-2-1-3-5-11)20-13-8-6-12(7-9-13)15(17)18/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1707 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -4.36599	SlogP: 3.5768	Reactive groups: 0

Topological Properties
Globularity: 0.0213458	Sterimol/B1: 2.37861	Sterimol/B2: 3.53671	Sterimol/B3: 3.56684
Sterimol/B4: 3.81186	Sterimol/L: 17.5161

Surface and Volume Properties
Accessible surface: 506.793	Positive charged surface: 238.878	Negative charged surface: 267.915	Volume: 243.125
Hydrophobic surface: 367.937	Hydrophilic surface: 138.856

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.