MMsINC Database Search


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MMsINC code: MMs00371516

Type: Ionized
Formula: C₁₂H₁₄NO₅-

SMILES:

O1C(CO)C(O)CC1Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C12H15NO5/c14-6-10-9(15)5-11(18-10)13-8-3-1-7(2-4-8)12(16)17/h1-4,9-11,13-15H,5-6H2,(H,16,17)/p-1/t9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8757 kcal/mol

Physical Properties
Molecular Weight: 252.246 g/mol	logS: -1.38009	SlogP: -1.0698	Reactive groups: 0

Topological Properties
Globularity: 0.0674985	Sterimol/B1: 2.48313	Sterimol/B2: 2.85704	Sterimol/B3: 3.7376
Sterimol/B4: 5.4711	Sterimol/L: 14.4958

Surface and Volume Properties
Accessible surface: 469.007	Positive charged surface: 281.359	Negative charged surface: 187.647	Volume: 226.5
Hydrophobic surface: 269.726	Hydrophilic surface: 199.281

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00371515
ASINEX-ZINC04798301