MMsINC Database Search


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MMsINC code: MMs02648919

Type: Neutral
Formula: C₁₅H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C15H11NO4/c17-14(11-4-2-1-3-5-11)10-15(18)12-6-8-13(9-7-12)16(19)20/h1-10,17H/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4681 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -4.42782	SlogP: 3.3766	Reactive groups: 1

Topological Properties
Globularity: 0.00203294	Sterimol/B1: 2.19571	Sterimol/B2: 2.33191	Sterimol/B3: 3.17121
Sterimol/B4: 5.47955	Sterimol/L: 16.4406

Surface and Volume Properties
Accessible surface: 478.875	Positive charged surface: 205.47	Negative charged surface: 273.405	Volume: 244.375
Hydrophobic surface: 338.966	Hydrophilic surface: 139.909

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02648923 PUBCHEM-ZINC00275250	MMs02648920 PUBCHEM-ZINC00275250	MMs02648921 PUBCHEM-ZINC00275250
MMs02648922 PUBCHEM-ZINC00275250