MMsINC Database Search


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MMsINC code: MMs00062223

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C15H14N2O4/c1-10-4-3-5-11(8-10)15(18)16-13-9-12(17(19)20)6-7-14(13)21-2/h3-9H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2922 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -4.6694	SlogP: 3.16412	Reactive groups: 0

Topological Properties
Globularity: 0.0256927	Sterimol/B1: 2.31069	Sterimol/B2: 3.41149	Sterimol/B3: 4.78086
Sterimol/B4: 6.66591	Sterimol/L: 14.6485

Surface and Volume Properties
Accessible surface: 515.81	Positive charged surface: 282.296	Negative charged surface: 233.514	Volume: 261.625
Hydrophobic surface: 395.03	Hydrophilic surface: 120.78

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.