MMsINC Database Search


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MMsINC code: MMs00621325

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C(C(=O)Nc1cccc([N+](=O)[O-])c1C)C)c1ccccc1

InChI:

InChI=1/C16H16N2O4/c1-11-14(9-6-10-15(11)18(20)21)17-16(19)12(2)22-13-7-4-3-5-8-13/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)=114.006 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.7096	SlogP: 3.30922	Reactive groups: 0

Topological Properties
Globularity: 0.0464779	Sterimol/B1: 1.99893	Sterimol/B2: 2.81803	Sterimol/B3: 4.40517
Sterimol/B4: 6.75106	Sterimol/L: 17.1825

Surface and Volume Properties
Accessible surface: 533.188	Positive charged surface: 267.232	Negative charged surface: 265.956	Volume: 279.875
Hydrophobic surface: 408.988	Hydrophilic surface: 124.2

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.