MMsINC Database Search


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MMsINC code: MMs02496001

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(C(=O)C(O)(\C(=N\O)\c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C16H15NO4/c1-21-15(18)16(19,13-10-6-3-7-11-13)14(17-20)12-8-4-2-5-9-12/h2-11,19-20H,1H3/b17-14-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.376 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.47854	SlogP: 2.2372	Reactive groups: 0

Topological Properties
Globularity: 0.217217	Sterimol/B1: 3.79774	Sterimol/B2: 3.96677	Sterimol/B3: 4.64346
Sterimol/B4: 6.55375	Sterimol/L: 13.0008

Surface and Volume Properties
Accessible surface: 489.419	Positive charged surface: 301.329	Negative charged surface: 188.09	Volume: 265.25
Hydrophobic surface: 387.703	Hydrophilic surface: 101.716

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.