MMsINC Database Search


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MMsINC code: MMs02375878

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O(C(=O)C(NC(OCc1ccccc1)=O)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H16N2O6/c1-12(18-17(21)24-11-13-7-3-2-4-8-13)16(20)25-15-10-6-5-9-14(15)19(22)23/h2-10,12H,11H2,1H3,(H,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1803 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -4.86577	SlogP: 3.0815	Reactive groups: 0

Topological Properties
Globularity: 0.0665979	Sterimol/B1: 2.02715	Sterimol/B2: 3.60953	Sterimol/B3: 4.44435
Sterimol/B4: 7.28858	Sterimol/L: 18.1931

Surface and Volume Properties
Accessible surface: 605.456	Positive charged surface: 314.916	Negative charged surface: 290.54	Volume: 308.25
Hydrophobic surface: 433.456	Hydrophilic surface: 172

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.