MMsINC Database Search


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MMsINC code: MMs02782406

Type: Neutral
Formula: C₁₉H₁₅NO₆

SMILES:

O1c2c(ccc(OCc3ccc([N+](=O)[O-])cc3)c2C(=O)C)C(=CC1=O)C

InChI:

InChI=1/C19H15NO6/c1-11-9-17(22)26-19-15(11)7-8-16(18(19)12(2)21)25-10-13-3-5-14(6-4-13)20(23)24/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.234 kcal/mol

Physical Properties
Molecular Weight: 353.33 g/mol	logS: -6.02218	SlogP: 3.9651	Reactive groups: 0

Topological Properties
Globularity: 0.0516377	Sterimol/B1: 2.18209	Sterimol/B2: 3.38626	Sterimol/B3: 3.87463
Sterimol/B4: 7.7089	Sterimol/L: 17.6724

Surface and Volume Properties
Accessible surface: 590.542	Positive charged surface: 280.935	Negative charged surface: 309.608	Volume: 313.375
Hydrophobic surface: 408.508	Hydrophilic surface: 182.034

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.