MMsINC Database Search


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MMsINC code: MMs03468399

Type: Neutral
Formula: C₁₆H₂₈N₂O₄

SMILES:

O(C(CCC)CCC)C1C=C(CC(N)C1NC(=O)C)C(O)=O

InChI:

InChI=1/C16H28N2O4/c1-4-6-12(7-5-2)22-14-9-11(16(20)21)8-13(17)15(14)18-10(3)19/h9,12-15H,4-8,17H2,1-3H3,(H,18,19)(H,20,21)/t13-,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4397 kcal/mol

Physical Properties
Molecular Weight: 312.41 g/mol	logS: -2.23488	SlogP: 1.5871	Reactive groups: 0

Topological Properties
Globularity: 0.212142	Sterimol/B1: 2.81214	Sterimol/B2: 5.33977	Sterimol/B3: 5.35012
Sterimol/B4: 7.80334	Sterimol/L: 13.4252

Surface and Volume Properties
Accessible surface: 569.322	Positive charged surface: 404.911	Negative charged surface: 164.411	Volume: 314.75
Hydrophobic surface: 347.149	Hydrophilic surface: 222.173

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.