MMsINC Database Search


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MMsINC code: MMs02793853

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(C)c1ccccc1NC(=O)COc1cc(C)c([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.638 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -4.43277	SlogP: 2.92932	Reactive groups: 0

Topological Properties
Globularity: 0.0145793	Sterimol/B1: 2.55747	Sterimol/B2: 3.44577	Sterimol/B3: 3.46245
Sterimol/B4: 6.34932	Sterimol/L: 17.5487

Surface and Volume Properties
Accessible surface: 563.817	Positive charged surface: 329.672	Negative charged surface: 234.146	Volume: 284.125
Hydrophobic surface: 436.516	Hydrophilic surface: 127.301

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.