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MMsINC code: MMs02353438

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

Oc1cc(NC(=O)\C=C\C)ccc1C(O)=O

InChI:

InChI=1/C11H11NO4/c1-2-3-10(14)12-7-4-5-8(11(15)16)9(13)6-7/h2-6,13H,1H3,(H,12,14)(H,15,16)/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3187 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -2.02105	SlogP: 1.605	Reactive groups: 0

Topological Properties
Globularity: 0.0135746	Sterimol/B1: 2.16957	Sterimol/B2: 2.71908	Sterimol/B3: 3.49382
Sterimol/B4: 4.14993	Sterimol/L: 14.9561

Surface and Volume Properties
Accessible surface: 438.189	Positive charged surface: 262.991	Negative charged surface: 175.198	Volume: 201.375
Hydrophobic surface: 240.569	Hydrophilic surface: 197.62

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

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Ions/Tautomers related molecules

MMs02353439
NCID-ZINC01730553