MMsINC Database Search


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MMsINC code: MMs03480494

Type: Neutral
Formula: C₁₅H₉NO₆

SMILES:

O1C=C(Oc2cc([N+](=O)[O-])ccc2)C(O)=C2C1=CC(=O)C=C2

InChI:

InChI=1/C15H9NO6/c17-10-4-5-12-13(7-10)21-8-14(15(12)18)22-11-3-1-2-9(6-11)16(19)20/h1-8,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.259 kcal/mol

Physical Properties
Molecular Weight: 299.238 g/mol	logS: -4.70886	SlogP: 2.6801	Reactive groups: 1

Topological Properties
Globularity: 0.11455	Sterimol/B1: 3.27689	Sterimol/B2: 3.70439	Sterimol/B3: 3.81682
Sterimol/B4: 5.52496	Sterimol/L: 14.5801

Surface and Volume Properties
Accessible surface: 478.549	Positive charged surface: 201.767	Negative charged surface: 274.267	Volume: 249.75
Hydrophobic surface: 321.719	Hydrophilic surface: 156.83

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: no related molecules available.