MMsINC Database Search


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MMsINC code: MMs03016931

Type: Ionized
Formula: C₁₂H₁₂NO₆-

SMILES:

O(C(C(OC)=O)c1ccc(N)cc1C(=O)[O-])C(=O)C

InChI:

InChI=1/C12H13NO6/c1-6(14)19-10(12(17)18-2)8-4-3-7(13)5-9(8)11(15)16/h3-5,10H,13H2,1-2H3,(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0206 kcal/mol

Physical Properties
Molecular Weight: 266.229 g/mol	logS: -2.13287	SlogP: -0.495	Reactive groups: 0

Topological Properties
Globularity: 0.277933	Sterimol/B1: 2.30848	Sterimol/B2: 3.56129	Sterimol/B3: 5.10741
Sterimol/B4: 8.32963	Sterimol/L: 12.0694

Surface and Volume Properties
Accessible surface: 475.129	Positive charged surface: 286.484	Negative charged surface: 188.644	Volume: 233.625
Hydrophobic surface: 271.757	Hydrophilic surface: 203.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs03016930
PUBCHEM-ZINC03580982