MMsINC Database Search


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MMsINC code: MMs03863197

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

OC12C(C(C)C(=O)CC1)C(NC2=O)C(=O)c1ccccc1

InChI:

InChI=1/C16H17NO4/c1-9-11(18)7-8-16(21)12(9)13(17-15(16)20)14(19)10-5-3-2-4-6-10/h2-6,9,12-13,21H,7-8H2,1H3,(H,17,20)/t9-,12-,13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.676 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -2.53256	SlogP: 0.714	Reactive groups: 0

Topological Properties
Globularity: 0.297333	Sterimol/B1: 2.23864	Sterimol/B2: 2.94055	Sterimol/B3: 5.19405
Sterimol/B4: 6.90287	Sterimol/L: 12.5233

Surface and Volume Properties
Accessible surface: 455.979	Positive charged surface: 273.366	Negative charged surface: 182.613	Volume: 262.875
Hydrophobic surface: 288.448	Hydrophilic surface: 167.531

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

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.