MMsINC Database Search


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MMsINC code: MMs01608675

Type: Neutral
Formula: C₁₇H₁₆N₂O₈

SMILES:

o1cccc1CNC(=O)C(OC(=O)c1cc2OCCOc2cc1[N+](=O)[O-])C

InChI:

InChI=1/C17H16N2O8/c1-10(16(20)18-9-11-3-2-4-24-11)27-17(21)12-7-14-15(26-6-5-25-14)8-13(12)19(22)23/h2-4,7-8,10H,5-6,9H2,1H3,(H,18,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9419 kcal/mol

Physical Properties
Molecular Weight: 376.321 g/mol	logS: -4.82569	SlogP: 2.0871	Reactive groups: 0

Topological Properties
Globularity: 0.0454023	Sterimol/B1: 2.31135	Sterimol/B2: 3.0585	Sterimol/B3: 5.45484
Sterimol/B4: 7.08158	Sterimol/L: 19.7371

Surface and Volume Properties
Accessible surface: 625.701	Positive charged surface: 352.655	Negative charged surface: 273.045	Volume: 318.375
Hydrophobic surface: 434.758	Hydrophilic surface: 190.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.