MMsINC Database Search


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MMsINC code: MMs01480068

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O(C)c1ccc(cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C17H16N2O6/c1-11-6-7-15(24-2)14(8-11)18-16(20)10-25-17(21)12-4-3-5-13(9-12)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.222 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -5.07757	SlogP: 2.70732	Reactive groups: 0

Topological Properties
Globularity: 0.0140821	Sterimol/B1: 1.969	Sterimol/B2: 2.5238	Sterimol/B3: 3.39193
Sterimol/B4: 8.7137	Sterimol/L: 18.5589

Surface and Volume Properties
Accessible surface: 605.693	Positive charged surface: 351.369	Negative charged surface: 254.324	Volume: 307.375
Hydrophobic surface: 439.23	Hydrophilic surface: 166.463

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.