MMsINC Database Search


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MMsINC code: MMs02162246

Type: Neutral
Formula: C₁₀H₁₆N₂O₆

SMILES:

OC(=O)CNC(=O)CCCCC(=O)NCC(O)=O

InChI:

InChI=1/C10H16N2O6/c13-7(11-5-9(15)16)3-1-2-4-8(14)12-6-10(17)18/h1-6H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3225 kcal/mol

Physical Properties
Molecular Weight: 260.246 g/mol	logS: -0.09474	SlogP: -1.0516	Reactive groups: 0

Topological Properties
Globularity: 0.0121882	Sterimol/B1: 2.37495	Sterimol/B2: 2.37587	Sterimol/B3: 2.89142
Sterimol/B4: 3.75033	Sterimol/L: 20.0693

Surface and Volume Properties
Accessible surface: 504.626	Positive charged surface: 345.284	Negative charged surface: 159.343	Volume: 229.125
Hydrophobic surface: 198.622	Hydrophilic surface: 306.004

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02162247
MAYBRIDGE-ZINC03467725