MMsINC Database Search


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MMsINC code: MMs00791343

Type: Neutral
Formula: C₁₈H₁₄N₂O₆

SMILES:

O1c2c(cccc2)C(Nc2ccccc2C(OCC)=O)=C([N+](=O)[O-])C1=O

InChI:

InChI=1/C18H14N2O6/c1-2-25-17(21)11-7-3-5-9-13(11)19-15-12-8-4-6-10-14(12)26-18(22)16(15)20(23)24/h3-10,19H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.628 kcal/mol

Physical Properties
Molecular Weight: 354.318 g/mol	logS: -5.96255	SlogP: 2.8397	Reactive groups: 1

Topological Properties
Globularity: 0.159461	Sterimol/B1: 2.68263	Sterimol/B2: 4.91898	Sterimol/B3: 5.46164
Sterimol/B4: 5.85551	Sterimol/L: 15.5041

Surface and Volume Properties
Accessible surface: 564.633	Positive charged surface: 309.11	Negative charged surface: 255.524	Volume: 307.375
Hydrophobic surface: 382.662	Hydrophilic surface: 181.971

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.