MMsINC Database Search


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MMsINC code: MMs02230083

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)c1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2619 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.68416	SlogP: 1.7786	Reactive groups: 0

Topological Properties
Globularity: 0.00304814	Sterimol/B1: 2.37431	Sterimol/B2: 2.37755	Sterimol/B3: 3.64878
Sterimol/B4: 5.05544	Sterimol/L: 20.1193

Surface and Volume Properties
Accessible surface: 562.007	Positive charged surface: 357.644	Negative charged surface: 204.362	Volume: 282.75
Hydrophobic surface: 446.14	Hydrophilic surface: 115.867

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.