MMsINC Database Search


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MMsINC code: MMs00337175

Type: Tautomer
Formula: C₁₂H₁₁NO₄

SMILES:

Oc1ccc(cc1)C\1NC(=O)C(=O)/C/1=C(/O)\C

InChI:

InChI=1/C12H11NO4/c1-6(14)9-10(13-12(17)11(9)16)7-2-4-8(15)5-3-7/h2-5,10,14-15H,1H3,(H,13,17)/b9-6-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1812 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -1.8461	SlogP: 1.0597	Reactive groups: 1

Topological Properties
Globularity: 0.180296	Sterimol/B1: 2.46337	Sterimol/B2: 3.27258	Sterimol/B3: 3.33848
Sterimol/B4: 7.45731	Sterimol/L: 11.6917

Surface and Volume Properties
Accessible surface: 409.122	Positive charged surface: 223.725	Negative charged surface: 185.396	Volume: 205.375
Hydrophobic surface: 196.935	Hydrophilic surface: 212.187

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs00337172
ASINEX-ZINC04453241