MMsINC Database Search


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MMsINC code: MMs03578830

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C16H17NO4/c1-20-13-7-3-11(4-8-13)15(17-19)16(18)12-5-9-14(21-2)10-6-12/h3-10,16,18-19H,1-2H3/b17-15+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.642 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.17113	SlogP: 2.7112	Reactive groups: 0

Topological Properties
Globularity: 0.0501187	Sterimol/B1: 2.54476	Sterimol/B2: 3.45891	Sterimol/B3: 3.76111
Sterimol/B4: 5.06389	Sterimol/L: 18.2667

Surface and Volume Properties
Accessible surface: 531.066	Positive charged surface: 369.028	Negative charged surface: 162.038	Volume: 274.375
Hydrophobic surface: 418.212	Hydrophilic surface: 112.854

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.