MMsINC Database Search


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MMsINC code: MMs01586636

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C(C(=O)Nc1cc(ccc1)C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O4/c1-11-4-3-5-13(10-11)17-16(19)12(2)22-15-8-6-14(7-9-15)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)=102.185 kcal/mol

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

Topological Properties
Globularity: 0.0317892	Sterimol/B1: 2.99891	Sterimol/B2: 3.28425	Sterimol/B3: 3.73631
Sterimol/B4: 5.5503	Sterimol/L: 18.4909

Surface and Volume Properties
Accessible surface: 553.774	Positive charged surface: 281.336	Negative charged surface: 272.438	Volume: 279.375
Hydrophobic surface: 408.019	Hydrophilic surface: 145.755

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.