MMsINC Database Search


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MMsINC code: MMs01513363

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

Oc1cc(ccc1NC(=O)c1cc(C)c([N+](=O)[O-])cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.763 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -4.41754	SlogP: 3.16954	Reactive groups: 0

Topological Properties
Globularity: 0.0158161	Sterimol/B1: 2.48424	Sterimol/B2: 2.85936	Sterimol/B3: 3.33244
Sterimol/B4: 5.02091	Sterimol/L: 16.6425

Surface and Volume Properties
Accessible surface: 512.609	Positive charged surface: 263.665	Negative charged surface: 248.943	Volume: 259.125
Hydrophobic surface: 360.174	Hydrophilic surface: 152.435

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.