MMsINC Database Search


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MMsINC code: MMs00589561

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(C)c1ccccc1CC(=O)Nc1cc([N+](=O)[O-])ccc1OC

InChI:

InChI=1/C16H16N2O5/c1-22-14-6-4-3-5-11(14)9-16(19)17-13-10-12(18(20)21)7-8-15(13)23-2/h3-8,10H,9H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.512 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -4.30733	SlogP: 2.79317	Reactive groups: 0

Topological Properties
Globularity: 0.134592	Sterimol/B1: 2.21702	Sterimol/B2: 2.97996	Sterimol/B3: 6.12581
Sterimol/B4: 8.01241	Sterimol/L: 14.2686

Surface and Volume Properties
Accessible surface: 562.07	Positive charged surface: 357.735	Negative charged surface: 204.335	Volume: 286.125
Hydrophobic surface: 438.647	Hydrophilic surface: 123.423

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.