MMsINC Database Search


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MMsINC code: MMs02648921

Type: Tautomer
Formula: C₁₅H₁₁NO₄

SMILES:

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

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/h1-10,18H/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.833 kcal/mol

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

Topological Properties
Globularity: 3.32969e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10403	Sterimol/B3: 3.19181
Sterimol/B4: 5.56041	Sterimol/L: 16.4228

Surface and Volume Properties
Accessible surface: 487.362	Positive charged surface: 204.875	Negative charged surface: 282.488	Volume: 245.5
Hydrophobic surface: 341.329	Hydrophilic surface: 146.033

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

search links for this molecule:

Parent related molecule:

MMs02648919
PUBCHEM-ZINC00275250