MMsINC Database Search


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MMsINC code: MMs00919948

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

o1nc(cc1-c1ccccc1OC)C(=O)Nc1cc(ccc1O)C

InChI:

InChI=1/C18H16N2O4/c1-11-7-8-15(21)13(9-11)19-18(22)14-10-17(24-20-14)12-5-3-4-6-16(12)23-2/h3-10,21H,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.974 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.71167	SlogP: 3.61652	Reactive groups: 0

Topological Properties
Globularity: 0.066146	Sterimol/B1: 2.46554	Sterimol/B2: 2.59849	Sterimol/B3: 5.61
Sterimol/B4: 6.00539	Sterimol/L: 17.6833

Surface and Volume Properties
Accessible surface: 585.492	Positive charged surface: 365.812	Negative charged surface: 219.68	Volume: 299.875
Hydrophobic surface: 463.381	Hydrophilic surface: 122.111

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.