MMsINC Database Search


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MMsINC code: MMs00849820

Type: Neutral
Formula: C₂₁H₁₅NO₄

SMILES:

O1c2c(C=C(NC(=O)c3ccccc3OC)C1=O)c1c(cc2)cccc1

InChI:

InChI=1/C21H15NO4/c1-25-18-9-5-4-8-15(18)20(23)22-17-12-16-14-7-3-2-6-13(14)10-11-19(16)26-21(17)24/h2-12H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.652 kcal/mol

Physical Properties
Molecular Weight: 345.354 g/mol	logS: -6.70528	SlogP: 3.5383	Reactive groups: 0

Topological Properties
Globularity: 0.0606892	Sterimol/B1: 2.16395	Sterimol/B2: 2.94301	Sterimol/B3: 5.32913
Sterimol/B4: 6.5214	Sterimol/L: 16.9825

Surface and Volume Properties
Accessible surface: 584.786	Positive charged surface: 336.065	Negative charged surface: 238.195	Volume: 317.875
Hydrophobic surface: 496.279	Hydrophilic surface: 88.507

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.