MMsINC Database Search


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MMsINC code: MMs00840516

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O(c1ccccc1)c1nc(Oc2ccc(cc2)C(OC)=O)nc(c1)C

InChI:

InChI=1/C19H16N2O4/c1-13-12-17(24-15-6-4-3-5-7-15)21-19(20-13)25-16-10-8-14(9-11-16)18(22)23-2/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.938 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -5.46128	SlogP: 4.15622	Reactive groups: 0

Topological Properties
Globularity: 0.0202418	Sterimol/B1: 2.08672	Sterimol/B2: 2.33141	Sterimol/B3: 3.40662
Sterimol/B4: 8.13677	Sterimol/L: 19.0251

Surface and Volume Properties
Accessible surface: 604.714	Positive charged surface: 374.834	Negative charged surface: 229.88	Volume: 314.125
Hydrophobic surface: 538.704	Hydrophilic surface: 66.01

Pharmacophoric Properties
Hydrogen bond donors: 0	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.