MMsINC Database Search


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MMsINC code: MMs03089667

Type: Ionized
Formula: C₁₂H₁₄NO₇-

SMILES:

O1C(CO)C(O)C(O)C([O-])C1[n+]1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C12H15NO7/c14-5-7-8(15)9(16)10(17)11(20-7)13-3-1-2-6(4-13)12(18)19/h1-4,7-11,14-16H,5H2,(H,18,19)/p-1/t7-,8-,9+,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2841 kcal/mol

Physical Properties
Molecular Weight: 284.244 g/mol	logS: 0.34022	SlogP: -3.1563	Reactive groups: 0

Topological Properties
Globularity: 0.14545	Sterimol/B1: 2.40663	Sterimol/B2: 3.82693	Sterimol/B3: 5.74706
Sterimol/B4: 5.7615	Sterimol/L: 13.8103

Surface and Volume Properties
Accessible surface: 468.108	Positive charged surface: 273.538	Negative charged surface: 194.57	Volume: 239.75
Hydrophobic surface: 209.681	Hydrophilic surface: 258.427

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 3	Basic groups: 1
Chiral centers: 5

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:

MMs03089666
PUBCHEM-ZINC04095994