MMsINC Database Search


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MMsINC code: MMs03230842

Type: Neutral
Formula: C₁₅H₁₁NO₄

SMILES:

Oc1ccccc1C(=O)\C=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H11NO4/c17-14-4-2-1-3-13(14)15(18)10-7-11-5-8-12(9-6-11)16(19)20/h1-10,17H/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1895 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -4.39179	SlogP: 3.1965	Reactive groups: 1

Topological Properties
Globularity: 0.00135547	Sterimol/B1: 2.13466	Sterimol/B2: 2.17806	Sterimol/B3: 2.55879
Sterimol/B4: 6.02284	Sterimol/L: 16.5158

Surface and Volume Properties
Accessible surface: 490.237	Positive charged surface: 211.777	Negative charged surface: 278.46	Volume: 243.5
Hydrophobic surface: 335.631	Hydrophilic surface: 154.606

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.