MMsINC Database Search


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MMsINC code: MMs03914513

Type: Neutral
Formula: C₈H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2788 kcal/mol

Physical Properties
Molecular Weight: 218.209 g/mol	logS: 0.14295	SlogP: -1.2322	Reactive groups: 0

Topological Properties
Globularity: 0.125683	Sterimol/B1: 2.18393	Sterimol/B2: 3.95588	Sterimol/B3: 4.68521
Sterimol/B4: 5.95668	Sterimol/L: 12.1298

Surface and Volume Properties
Accessible surface: 424.709	Positive charged surface: 277.404	Negative charged surface: 147.305	Volume: 193.5
Hydrophobic surface: 131.968	Hydrophilic surface: 292.741

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03914514
SIAL-ZINC02560662