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PUBCHEM-ZINC05426401

MMsINC code: MMs03267053

Type: Ionized
Formula: C₁₂H₂₇N₃O₇+2

SMILES:

O1C(CN)C(O)C(O)C(O)C1OC1C(O)C(O)C([NH3+])CC1[NH3+]

InChI:

InChI=1/C12H25N3O7/c13-2-5-7(17)8(18)10(20)12(21-5)22-11-4(15)1-3(14)6(16)9(11)19/h3-12,16-20H,1-2,13-15H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4904 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 325.362 g/mol	logS: 1.7314	SlogP: -6.5156	Reactive groups: 0

Topological Properties
Globularity: 0.100674	Sterimol/B1: 2.89087	Sterimol/B2: 3.67376	Sterimol/B3: 3.90008
Sterimol/B4: 6.1026	Sterimol/L: 13.7714

Surface and Volume Properties
Accessible surface: 509.948	Positive charged surface: 421.149	Negative charged surface: 88.7996	Volume: 287.375
Hydrophobic surface: 183.257	Hydrophilic surface: 326.691

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 2
Chiral centers: 10

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

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Parent related molecule:

MMs03267052
PUBCHEM-ZINC05426401