MMsINC Database Search


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MMsINC code: MMs00635865

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C16H16N2O4/c1-10-6-11(2)8-12(7-10)16(19)17-14-9-13(18(20)21)4-5-15(14)22-3/h4-9H,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7347 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -5.14332	SlogP: 3.47254	Reactive groups: 0

Topological Properties
Globularity: 0.0332016	Sterimol/B1: 2.19939	Sterimol/B2: 2.98083	Sterimol/B3: 3.92091
Sterimol/B4: 8.34082	Sterimol/L: 14.6751

Surface and Volume Properties
Accessible surface: 544.234	Positive charged surface: 310.347	Negative charged surface: 233.887	Volume: 279.625
Hydrophobic surface: 423.717	Hydrophilic surface: 120.517

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.