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MMsINC code: MMs03201575

Type: Ionized
Formula: C₁₂H₂₇N₂O₇+

SMILES:

OC(C(O)C(O)CO)C(O)C[NH2+]CCCCC([NH3+])C(=O)[O-]

InChI:

InChI=1/C12H26N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7-11,14-19H,1-6,13H2,(H,20,21)/p+1/t7-,8-,9+,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4842 kcal/mol

Physical Properties
Molecular Weight: 311.355 g/mol	logS: 1.15104	SlogP: -6.4836	Reactive groups: 0

Topological Properties
Globularity: 0.031497	Sterimol/B1: 2.76275	Sterimol/B2: 3.22838	Sterimol/B3: 3.26038
Sterimol/B4: 4.06593	Sterimol/L: 20.8584

Surface and Volume Properties
Accessible surface: 581.488	Positive charged surface: 439.502	Negative charged surface: 141.986	Volume: 291.375
Hydrophobic surface: 248.098	Hydrophilic surface: 333.39

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 2	Basic groups: 2
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs03201574
PUBCHEM-ZINC05113219