MMsINC Database Search


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MMsINC code: MMs03214477

Type: Ionized
Formula: C₁₁H₁₀NO₄-

SMILES:

Oc1ccc(NC(=O)C(C)=C)cc1C(=O)[O-]

InChI:

InChI=1/C11H11NO4/c1-6(2)10(14)12-7-3-4-9(13)8(5-7)11(15)16/h3-5,13H,1H2,2H3,(H,12,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2957 kcal/mol

Physical Properties
Molecular Weight: 220.204 g/mol	logS: -1.96805	SlogP: 0.2703	Reactive groups: 0

Topological Properties
Globularity: 0.0071038	Sterimol/B1: 2.38176	Sterimol/B2: 2.3962	Sterimol/B3: 3.28036
Sterimol/B4: 5.76898	Sterimol/L: 13.3179

Surface and Volume Properties
Accessible surface: 410.759	Positive charged surface: 195.8	Negative charged surface: 214.96	Volume: 199.375
Hydrophobic surface: 226.166	Hydrophilic surface: 184.593

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:

MMs03214476
PUBCHEM-ZINC05158166