MMsINC Database Search


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MMsINC code: MMs03562492

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

Oc1ccccc1\C=N/C(Cc1cc([N+](=O)[O-])c(O)cc1)C(OC)=O

InChI:

InChI=1/C17H16N2O6/c1-25-17(22)13(18-10-12-4-2-3-5-15(12)20)8-11-6-7-16(21)14(9-11)19(23)24/h2-7,9-10,13,20-21H,8H2,1H3/b18-10-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.735 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -3.78963	SlogP: 2.20917	Reactive groups: 0

Topological Properties
Globularity: 0.264694	Sterimol/B1: 2.31404	Sterimol/B2: 3.37964	Sterimol/B3: 5.36417
Sterimol/B4: 8.92252	Sterimol/L: 13.7389

Surface and Volume Properties
Accessible surface: 553.515	Positive charged surface: 332.789	Negative charged surface: 220.726	Volume: 302.75
Hydrophobic surface: 340.884	Hydrophilic surface: 212.631

Pharmacophoric Properties
Hydrogen bond donors: 2	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.