MMsINC Database Search


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MMsINC code: MMs00021526

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O(C)c1cc(ccc1O)\C=C\C(OC)=O

InChI:

InChI=1/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7362 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.96086	SlogP: 1.587	Reactive groups: 0

Topological Properties
Globularity: 0.0115056	Sterimol/B1: 1.96931	Sterimol/B2: 2.35896	Sterimol/B3: 2.44981
Sterimol/B4: 6.90889	Sterimol/L: 14.2

Surface and Volume Properties
Accessible surface: 438.049	Positive charged surface: 303.249	Negative charged surface: 134.8	Volume: 199
Hydrophobic surface: 333.501	Hydrophilic surface: 104.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.