MMsINC Database Search


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MMsINC code: MMs03727793

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

Oc1ccccc1\C=N/C(C(O)C)C(=O)[O-]

InChI:

InChI=1/C11H13NO4/c1-7(13)10(11(15)16)12-6-8-4-2-3-5-9(8)14/h2-7,10,13-14H,1H3,(H,15,16)/p-1/b12-6-/t7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3102 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -1.50477	SlogP: -0.6896	Reactive groups: 0

Topological Properties
Globularity: 0.19589	Sterimol/B1: 2.14224	Sterimol/B2: 3.44749	Sterimol/B3: 5.14713
Sterimol/B4: 5.76672	Sterimol/L: 11.442

Surface and Volume Properties
Accessible surface: 415.519	Positive charged surface: 229.42	Negative charged surface: 186.099	Volume: 206
Hydrophobic surface: 245.977	Hydrophilic surface: 169.542

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

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:

MMs03727792
PUBCHEM-ZINC06437312