MMsINC Database Search


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MMsINC code: MMs00445725

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

O(C(=O)C(NC(=O)c1c(cc(cc1C)C)C)C(C)C)C

InChI:

InChI=1/C16H23NO3/c1-9(2)14(16(19)20-6)17-15(18)13-11(4)7-10(3)8-12(13)5/h7-9,14H,1-6H3,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2686 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -4.09169	SlogP: 2.53926	Reactive groups: 0

Topological Properties
Globularity: 0.106056	Sterimol/B1: 2.53486	Sterimol/B2: 4.53924	Sterimol/B3: 4.75226
Sterimol/B4: 5.05161	Sterimol/L: 15.3683

Surface and Volume Properties
Accessible surface: 527.563	Positive charged surface: 356.101	Negative charged surface: 171.462	Volume: 287.75
Hydrophobic surface: 442.752	Hydrophilic surface: 84.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.