MMsINC Database Search


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MMsINC code: MMs02422468

Type: Neutral
Formula: C₈H₁₄N₂O₅

SMILES:

OC(=O)CCC(N)C(=O)NCCC(O)=O

InChI:

InChI=1/C8H14N2O5/c9-5(1-2-6(11)12)8(15)10-4-3-7(13)14/h5H,1-4,9H2,(H,10,15)(H,11,12)(H,13,14)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7637 kcal/mol

Physical Properties
Molecular Weight: 218.209 g/mol	logS: 0.58824	SlogP: -1.2306	Reactive groups: 0

Topological Properties
Globularity: 0.0494748	Sterimol/B1: 2.69829	Sterimol/B2: 3.25379	Sterimol/B3: 3.69313
Sterimol/B4: 4.41794	Sterimol/L: 15.003

Surface and Volume Properties
Accessible surface: 438.492	Positive charged surface: 286.922	Negative charged surface: 151.57	Volume: 193.375
Hydrophobic surface: 147.07	Hydrophilic surface: 291.422

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules

MMs02422469
NCID-ZINC04974453