MMsINC Database Search


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MMsINC code: MMs01074510

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(C)c1cccc(\C=N\c2ccc(cc2)C(OC)=O)c1O

InChI:

InChI=1/C16H15NO4/c1-20-14-5-3-4-12(15(14)18)10-17-13-8-6-11(7-9-13)16(19)21-2/h3-10,18H,1-2H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.837 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.37978	SlogP: 2.938	Reactive groups: 0

Topological Properties
Globularity: 0.0192691	Sterimol/B1: 2.24664	Sterimol/B2: 2.45052	Sterimol/B3: 3.24172
Sterimol/B4: 5.74702	Sterimol/L: 18.0428

Surface and Volume Properties
Accessible surface: 543.723	Positive charged surface: 386.825	Negative charged surface: 156.898	Volume: 272
Hydrophobic surface: 444.989	Hydrophilic surface: 98.734

Pharmacophoric Properties
Hydrogen bond donors: 1	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.