MMsINC Database Search


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MMsINC code: MMs01485635

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C(C(=O)Nc1ccc(cc1)C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O4/c1-11-3-5-13(6-4-11)17-16(19)12(2)22-15-9-7-14(8-10-15)18(20)21/h3-10,12H,1-2H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.124 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -5.02305	SlogP: 3.30922	Reactive groups: 0

Topological Properties
Globularity: 0.0314863	Sterimol/B1: 2.9301	Sterimol/B2: 3.17624	Sterimol/B3: 3.86383
Sterimol/B4: 5.18559	Sterimol/L: 18.5861

Surface and Volume Properties
Accessible surface: 554.221	Positive charged surface: 280.06	Negative charged surface: 274.161	Volume: 278.5
Hydrophobic surface: 408.043	Hydrophilic surface: 146.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.