MMsINC Database Search


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MMsINC code: MMs02437571

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C(\C(=N/OC)\c1ccccc1)c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C16H16N2O4/c1-21-16(13-9-6-10-14(11-13)18(19)20)15(17-22-2)12-7-4-3-5-8-12/h3-11,16H,1-2H3/b17-15+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.471 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.61811	SlogP: 3.4285	Reactive groups: 0

Topological Properties
Globularity: 0.159464	Sterimol/B1: 2.04398	Sterimol/B2: 3.14999	Sterimol/B3: 5.80386
Sterimol/B4: 9.31305	Sterimol/L: 15.0333

Surface and Volume Properties
Accessible surface: 546.966	Positive charged surface: 335.626	Negative charged surface: 211.34	Volume: 284.625
Hydrophobic surface: 452.618	Hydrophilic surface: 94.348

Pharmacophoric Properties
Hydrogen bond donors: 0	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.