MMsINC Database Search


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MMsINC code: MMs00056600

Type: Neutral
Formula: C₁₅H₁₁NO₄

SMILES:

Oc1ccccc1C(=O)\C=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C15H11NO4/c17-14-7-2-1-6-13(14)15(18)9-8-11-4-3-5-12(10-11)16(19)20/h1-10,17H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9621 kcal/mol

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

Topological Properties
Globularity: 0.00134771	Sterimol/B1: 2.15647	Sterimol/B2: 2.18438	Sterimol/B3: 2.68941
Sterimol/B4: 5.91136	Sterimol/L: 16.3788

Surface and Volume Properties
Accessible surface: 490.916	Positive charged surface: 210.682	Negative charged surface: 280.234	Volume: 245.875
Hydrophobic surface: 335.864	Hydrophilic surface: 155.052

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.