MMsINC Database Search


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MMsINC code: MMs02667311

Type: Neutral
Formula: C₁₃H₉NO₅

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1O

InChI:

InChI=1/C13H9NO5/c15-11-3-1-2-4-12(11)19-13(16)9-5-7-10(8-6-9)14(17)18/h1-8,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4211 kcal/mol

Physical Properties
Molecular Weight: 259.217 g/mol	logS: -3.92722	SlogP: 2.5196	Reactive groups: 0

Topological Properties
Globularity: 0.0822541	Sterimol/B1: 3.17057	Sterimol/B2: 3.36467	Sterimol/B3: 3.44142
Sterimol/B4: 4.18512	Sterimol/L: 15.6475

Surface and Volume Properties
Accessible surface: 460.474	Positive charged surface: 211.321	Negative charged surface: 249.153	Volume: 223.875
Hydrophobic surface: 307.788	Hydrophilic surface: 152.686

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

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Ions/Tautomers related molecules: no related molecules available.