MMsINC Database Search


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MMsINC code: MMs03442278

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

Oc1ccccc1\C=N\C(C(OC)=O)c1ccc(O)cc1

InChI:

InChI=1/C16H15NO4/c1-21-16(20)15(11-6-8-13(18)9-7-11)17-10-12-4-2-3-5-14(12)19/h2-10,15,18-19H,1H3/b17-10+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2333 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -2.93793	SlogP: 2.5265	Reactive groups: 0

Topological Properties
Globularity: 0.149217	Sterimol/B1: 2.30618	Sterimol/B2: 3.15966	Sterimol/B3: 4.55224
Sterimol/B4: 9.367	Sterimol/L: 13.9571

Surface and Volume Properties
Accessible surface: 537.102	Positive charged surface: 347.942	Negative charged surface: 189.16	Volume: 271.75
Hydrophobic surface: 414.847	Hydrophilic surface: 122.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.