MMsINC Database Search


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MMsINC code: MMs01475348

Type: Neutral
Formula: C₁₆H₁₄N₂O₈

SMILES:

O(C)c1cc(C(OCc2ccc([N+](=O)[O-])cc2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C16H14N2O8/c1-24-14-7-12(13(18(22)23)8-15(14)25-2)16(19)26-9-10-3-5-11(6-4-10)17(20)21/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.972 kcal/mol

Physical Properties
Molecular Weight: 362.294 g/mol	logS: -5.21573	SlogP: 3.1436	Reactive groups: 0

Topological Properties
Globularity: 0.0480741	Sterimol/B1: 2.57196	Sterimol/B2: 3.56353	Sterimol/B3: 3.8004
Sterimol/B4: 8.64055	Sterimol/L: 17.6917

Surface and Volume Properties
Accessible surface: 598.342	Positive charged surface: 331.785	Negative charged surface: 266.557	Volume: 303.375
Hydrophobic surface: 394.3	Hydrophilic surface: 204.042

Pharmacophoric Properties
Hydrogen bond donors: 0	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.