MMsINC Database Search


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MMsINC code: MMs00101386

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(C)c1cc(OC)ccc1NC(=O)c1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C16H16N2O5/c1-10-12(5-4-6-14(10)18(20)21)16(19)17-13-8-7-11(22-2)9-15(13)23-3/h4-9H,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.672 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -4.40633	SlogP: 3.17272	Reactive groups: 0

Topological Properties
Globularity: 0.025689	Sterimol/B1: 2.26711	Sterimol/B2: 2.56424	Sterimol/B3: 3.27903
Sterimol/B4: 7.97187	Sterimol/L: 16.9457

Surface and Volume Properties
Accessible surface: 540.44	Positive charged surface: 342.859	Negative charged surface: 197.581	Volume: 284.375
Hydrophobic surface: 430.662	Hydrophilic surface: 109.778

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.