MMsINC Database Search


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MMsINC code: MMs00282376

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)C(CCC)C)cc1)CCC

InChI:

InChI=1/C16H23NO3/c1-4-6-12(3)15(18)17-14-9-7-13(8-10-14)16(19)20-11-5-2/h7-10,12H,4-6,11H2,1-3H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1798 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -3.93902	SlogP: 3.6281	Reactive groups: 0

Topological Properties
Globularity: 0.0264988	Sterimol/B1: 2.25345	Sterimol/B2: 2.504	Sterimol/B3: 4.20441
Sterimol/B4: 6.94984	Sterimol/L: 19.311

Surface and Volume Properties
Accessible surface: 586.324	Positive charged surface: 400.887	Negative charged surface: 185.438	Volume: 291.75
Hydrophobic surface: 449.127	Hydrophilic surface: 137.197

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.