MMsINC Database Search


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MMsINC code: MMs00694787

Type: Neutral
Formula: C₉H₁₄N₂O₆

SMILES:

OC(=O)CNC(=O)CCCC(=O)NCC(O)=O

InChI:

InChI=1/C9H14N2O6/c12-6(10-4-8(14)15)2-1-3-7(13)11-5-9(16)17/h1-5H2,(H,10,12)(H,11,13)(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9349 kcal/mol

Physical Properties
Molecular Weight: 246.219 g/mol	logS: 0.10703	SlogP: -1.4417	Reactive groups: 0

Topological Properties
Globularity: 0.0127675	Sterimol/B1: 2.3749	Sterimol/B2: 2.37564	Sterimol/B3: 2.94001
Sterimol/B4: 3.55087	Sterimol/L: 18.8322

Surface and Volume Properties
Accessible surface: 477.523	Positive charged surface: 319.512	Negative charged surface: 158.011	Volume: 211.5
Hydrophobic surface: 169.468	Hydrophilic surface: 308.055

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

MMs00694788
CHEMBRIDGE-ZINC01618084