MMsINC Database Search


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MMsINC code: MMs03214476

Type: Neutral
Formula: C₁₁H₁₁NO₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3616 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -1.7076	SlogP: 1.605	Reactive groups: 0

Topological Properties
Globularity: 0.02909	Sterimol/B1: 2.48954	Sterimol/B2: 3.20564	Sterimol/B3: 3.62746
Sterimol/B4: 5.67995	Sterimol/L: 12.7141

Surface and Volume Properties
Accessible surface: 427.587	Positive charged surface: 245.491	Negative charged surface: 182.097	Volume: 201.5
Hydrophobic surface: 218.68	Hydrophilic surface: 208.907

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

MMs03214477
PUBCHEM-ZINC05158166