MMsINC Database Search


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MMsINC code: MMs00528409

Type: Neutral
Formula: C₁₀H₂₀N₂O₄

SMILES:

OC(=O)C(N)CCCCCCC(N)C(O)=O

InChI:

InChI=1/C10H20N2O4/c11-7(9(13)14)5-3-1-2-4-6-8(12)10(15)16/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2097 kcal/mol

Physical Properties
Molecular Weight: 232.28 g/mol	logS: -0.80246	SlogP: 0.1508	Reactive groups: 0

Topological Properties
Globularity: 0.0372544	Sterimol/B1: 2.68188	Sterimol/B2: 3.27185	Sterimol/B3: 3.45929
Sterimol/B4: 4.08446	Sterimol/L: 16.1632

Surface and Volume Properties
Accessible surface: 482.12	Positive charged surface: 336.426	Negative charged surface: 145.694	Volume: 225.5
Hydrophobic surface: 194.574	Hydrophilic surface: 287.546

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: no related molecules available.