MMsINC Database Search


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MMsINC code: MMs00598802

Type: Neutral
Formula: C₁₄H₁₄N₂O₆

SMILES:

o1cccc1CNC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C14H14N2O6/c1-20-12-6-10(11(16(18)19)7-13(12)21-2)14(17)15-8-9-4-3-5-22-9/h3-7H,8H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3907 kcal/mol

Physical Properties
Molecular Weight: 306.274 g/mol	logS: -3.94147	SlogP: 2.4014	Reactive groups: 0

Topological Properties
Globularity: 0.0366476	Sterimol/B1: 2.56368	Sterimol/B2: 2.79865	Sterimol/B3: 3.6051
Sterimol/B4: 8.70237	Sterimol/L: 15.7678

Surface and Volume Properties
Accessible surface: 540.164	Positive charged surface: 326.515	Negative charged surface: 213.649	Volume: 266.5
Hydrophobic surface: 398.025	Hydrophilic surface: 142.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.