MMsINC Database Search


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MMsINC code: MMs03039212

Type: Ionized
Formula: C₁₂H₁₆NO₄-

SMILES:

O(CC)c1cc(ccc1OC)C(N)(C(=O)[O-])C

InChI:

InChI=1/C12H17NO4/c1-4-17-10-7-8(5-6-9(10)16-3)12(2,13)11(14)15/h5-7H,4,13H2,1-3H3,(H,14,15)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3698 kcal/mol

Physical Properties
Molecular Weight: 238.263 g/mol	logS: -2.06127	SlogP: 0.3292	Reactive groups: 0

Topological Properties
Globularity: 0.100065	Sterimol/B1: 2.57774	Sterimol/B2: 3.56089	Sterimol/B3: 4.12391
Sterimol/B4: 7.96834	Sterimol/L: 11.7895

Surface and Volume Properties
Accessible surface: 472.23	Positive charged surface: 322.688	Negative charged surface: 149.542	Volume: 230
Hydrophobic surface: 309.713	Hydrophilic surface: 162.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03039211
PUBCHEM-ZINC03677093