MMsINC Database Search


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MMsINC code: MMs01842112

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O(C(=O)CC(CC(=O)C)c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C16H19NO3/c1-3-20-16(19)9-12(8-11(2)18)14-10-17-15-7-5-4-6-13(14)15/h4-7,10,12,17H,3,8-9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9563 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -2.4223	SlogP: 3.1838	Reactive groups: 1

Topological Properties
Globularity: 0.220387	Sterimol/B1: 3.46552	Sterimol/B2: 4.16697	Sterimol/B3: 4.39329
Sterimol/B4: 9.08867	Sterimol/L: 12.6542

Surface and Volume Properties
Accessible surface: 532.647	Positive charged surface: 350.619	Negative charged surface: 179.805	Volume: 273.625
Hydrophobic surface: 417.221	Hydrophilic surface: 115.426

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.