MMsINC Database Search


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MMsINC code: MMs02201490

Type: Neutral
Formula: C₁₆H₃₀N₂O₅

SMILES:

O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C16H30N2O5/c1-9(2)8-11(14(20)21)17-13(19)12(10(3)4)18-15(22)23-16(5,6)7/h9-12H,8H2,1-7H3,(H,17,19)(H,18,22)(H,20,21)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8556 kcal/mol

Physical Properties
Molecular Weight: 330.425 g/mol	logS: -3.28014	SlogP: 2.1512	Reactive groups: 0

Topological Properties
Globularity: 0.0906996	Sterimol/B1: 2.42121	Sterimol/B2: 2.72651	Sterimol/B3: 5.25969
Sterimol/B4: 7.76433	Sterimol/L: 15.6186

Surface and Volume Properties
Accessible surface: 601.775	Positive charged surface: 415.142	Negative charged surface: 186.633	Volume: 332
Hydrophobic surface: 347.367	Hydrophilic surface: 254.408

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

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

MMs02201491
NANOSIN-ZINC02024967