MMsINC Database Search


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MMsINC code: MMs03507087

Type: Ionized
Formula: C₁₀H₁₂NO₄-

SMILES:

Oc1cc(ccc1O)C(C(N)C(=O)[O-])C

InChI:

InChI=1/C10H13NO4/c1-5(9(11)10(14)15)6-2-3-7(12)8(13)4-6/h2-5,9,12-13H,11H2,1H3,(H,14,15)/p-1/t5-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.969 kcal/mol

Physical Properties
Molecular Weight: 210.209 g/mol	logS: -0.84543	SlogP: -0.7215	Reactive groups: 0

Topological Properties
Globularity: 0.153327	Sterimol/B1: 2.31584	Sterimol/B2: 3.8136	Sterimol/B3: 3.87624
Sterimol/B4: 5.13539	Sterimol/L: 12.2265

Surface and Volume Properties
Accessible surface: 388.595	Positive charged surface: 223.18	Negative charged surface: 165.414	Volume: 191.5
Hydrophobic surface: 169.626	Hydrophilic surface: 218.969

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs03507086
PUBCHEM-ZINC06037088