MMsINC Database Search


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MMsINC code: MMs02453604

Type: Neutral
Formula: C₁₃H₂₂N₂O₄

SMILES:

OC(=O)C1N(CCC1)C(=O)CNC(=O)CCCCC

InChI:

InChI=1/C13H22N2O4/c1-2-3-4-7-11(16)14-9-12(17)15-8-5-6-10(15)13(18)19/h10H,2-9H2,1H3,(H,14,16)(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4869 kcal/mol

Physical Properties
Molecular Weight: 270.329 g/mol	logS: -2.1327	SlogP: 0.7585	Reactive groups: 0

Topological Properties
Globularity: 0.0230497	Sterimol/B1: 2.97942	Sterimol/B2: 2.9809	Sterimol/B3: 4.24538
Sterimol/B4: 4.4525	Sterimol/L: 18.155

Surface and Volume Properties
Accessible surface: 543.548	Positive charged surface: 404.114	Negative charged surface: 139.434	Volume: 266.125
Hydrophobic surface: 363.31	Hydrophilic surface: 180.238

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02453605
NCID-ZINC05341277