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MMsINC code: MMs02237600

Type: Ionized
Formula: C₁₀H₁₄N₂O₆-2

SMILES:

O=C(NCCCC(=O)[O-])C(NC(=O)C)CC(=O)[O-]

InChI:

InChI=1/C10H16N2O6/c1-6(13)12-7(5-9(16)17)10(18)11-4-2-3-8(14)15/h7H,2-5H2,1H3,(H,11,18)(H,12,13)(H,14,15)(H,16,17)/p-2/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9968 kcal/mol

Physical Properties
Molecular Weight: 258.23 g/mol	logS: -0.42123	SlogP: -3.7226	Reactive groups: 0

Topological Properties
Globularity: 0.049103	Sterimol/B1: 2.12353	Sterimol/B2: 3.12562	Sterimol/B3: 3.2769
Sterimol/B4: 6.79089	Sterimol/L: 15.5928

Surface and Volume Properties
Accessible surface: 484.748	Positive charged surface: 267.227	Negative charged surface: 217.521	Volume: 225.75
Hydrophobic surface: 219.804	Hydrophilic surface: 264.944

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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:

Parent related molecule:

MMs02237599
NCID-ZINC01579873