MMsINC Database Search


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MMsINC code: MMs00104508

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O1c2c(OCC1C(NC(=O)c1ccc([N+](=O)[O-])cc1)C)cccc2

InChI:

InChI=1/C17H16N2O5/c1-11(16-10-23-14-4-2-3-5-15(14)24-16)18-17(20)12-6-8-13(9-7-12)19(21)22/h2-9,11,16H,10H2,1H3,(H,18,20)/t11-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3096 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -4.69239	SlogP: 2.5531	Reactive groups: 0

Topological Properties
Globularity: 0.0387053	Sterimol/B1: 2.09788	Sterimol/B2: 2.20668	Sterimol/B3: 4.47089
Sterimol/B4: 7.20075	Sterimol/L: 17.5999

Surface and Volume Properties
Accessible surface: 555.388	Positive charged surface: 292.517	Negative charged surface: 262.871	Volume: 294.375
Hydrophobic surface: 408.266	Hydrophilic surface: 147.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.