MMsINC Database Search


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MMsINC code: MMs02698172

Type: Neutral
Formula: C₁₉H₁₅NO₄

SMILES:

O(C(=O)c1cc(C)c([N+](=O)[O-])cc1)Cc1cc2c(cc1)cccc2

InChI:

InChI=1/C19H15NO4/c1-13-10-17(8-9-18(13)20(22)23)19(21)24-12-14-6-7-15-4-2-3-5-16(15)11-14/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3144 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -6.36309	SlogP: 4.67982	Reactive groups: 0

Topological Properties
Globularity: 0.0618025	Sterimol/B1: 3.6974	Sterimol/B2: 3.70435	Sterimol/B3: 4.61848
Sterimol/B4: 5.69619	Sterimol/L: 17.7184

Surface and Volume Properties
Accessible surface: 570.973	Positive charged surface: 278.073	Negative charged surface: 282.086	Volume: 300.25
Hydrophobic surface: 455.137	Hydrophilic surface: 115.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.