MMsINC Database Search


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MMsINC code: MMs00596638

Type: Neutral
Formula: C₁₃H₉NO₄

SMILES:

O(c1ccccc1C=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H9NO4/c15-9-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)14(16)17/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5049 kcal/mol

Physical Properties
Molecular Weight: 243.218 g/mol	logS: -3.96393	SlogP: 3.1996	Reactive groups: 1

Topological Properties
Globularity: 0.212953	Sterimol/B1: 3.81695	Sterimol/B2: 4.25496	Sterimol/B3: 4.9669
Sterimol/B4: 5.07623	Sterimol/L: 12.244

Surface and Volume Properties
Accessible surface: 425.993	Positive charged surface: 197.681	Negative charged surface: 228.311	Volume: 214.75
Hydrophobic surface: 293.358	Hydrophilic surface: 132.635

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

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Ions/Tautomers related molecules: no related molecules available.