MMsINC Database Search


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MMsINC code: MMs02709735

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)N\N=C\c1cc(O)ccc1

InChI:

InChI=1/C16H16N2O4/c1-21-14-7-12(8-15(9-14)22-2)16(20)18-17-10-11-4-3-5-13(19)6-11/h3-10,19H,1-2H3,(H,18,20)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5014 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.27696	SlogP: 2.1733	Reactive groups: 0

Topological Properties
Globularity: 0.00416468	Sterimol/B1: 2.3655	Sterimol/B2: 2.37747	Sterimol/B3: 2.44854
Sterimol/B4: 7.00676	Sterimol/L: 18.0755

Surface and Volume Properties
Accessible surface: 565.902	Positive charged surface: 384.059	Negative charged surface: 181.843	Volume: 284.5
Hydrophobic surface: 417.326	Hydrophilic surface: 148.576

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.