MMsINC Database Search


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MMsINC code: MMs03955078

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

Oc1cc(C(=O)[O-])c(NC(=O)CC)cc1

InChI:

InChI=1/C10H11NO4/c1-2-9(13)11-8-4-3-6(12)5-7(8)10(14)15/h3-5,12H,2H2,1H3,(H,11,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.65888 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -1.664	SlogP: 0.1042	Reactive groups: 0

Topological Properties
Globularity: 0.0136849	Sterimol/B1: 2.37095	Sterimol/B2: 2.37481	Sterimol/B3: 3.86098
Sterimol/B4: 5.50192	Sterimol/L: 13.2596

Surface and Volume Properties
Accessible surface: 399.088	Positive charged surface: 220.143	Negative charged surface: 178.946	Volume: 185.5
Hydrophobic surface: 219.57	Hydrophilic surface: 179.518

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

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:

MMs03955077
VITASM-ZINC04675592