MMsINC Database Search


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MMsINC code: MMs00083497

Type: Neutral
Formula: C₁₁H₁₀N₂O₄

SMILES:

Oc1ccc(cc1)C1NC(=O)NC(=C1)C(O)=O

InChI:

InChI=1/C11H10N2O4/c14-7-3-1-6(2-4-7)8-5-9(10(15)16)13-11(17)12-8/h1-5,8,14H,(H,15,16)(H2,12,13,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.98037 kcal/mol

Physical Properties
Molecular Weight: 234.211 g/mol	logS: -1.72633	SlogP: 0.8101	Reactive groups: 0

Topological Properties
Globularity: 0.171586	Sterimol/B1: 2.52304	Sterimol/B2: 4.13604	Sterimol/B3: 5.06422
Sterimol/B4: 5.18886	Sterimol/L: 12.7679

Surface and Volume Properties
Accessible surface: 420.05	Positive charged surface: 246.141	Negative charged surface: 173.908	Volume: 201.625
Hydrophobic surface: 169.267	Hydrophilic surface: 250.783

Pharmacophoric Properties
Hydrogen bond donors: 5	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:

Ions/Tautomers related molecules

MMs00083498
ASINEX-ZINC00168070