MMsINC Database Search


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MMsINC code: MMs00020199

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(CC)c1ccccc1\C=C\C(O)=O

InChI:

InChI=1/C11H12O3/c1-2-14-10-6-4-3-5-9(10)7-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4499 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.23769	SlogP: 2.1831	Reactive groups: 0

Topological Properties
Globularity: 0.0161612	Sterimol/B1: 2.01848	Sterimol/B2: 2.37811	Sterimol/B3: 2.37824
Sterimol/B4: 7.84889	Sterimol/L: 12.5716

Surface and Volume Properties
Accessible surface: 413.59	Positive charged surface: 242.845	Negative charged surface: 170.745	Volume: 191.875
Hydrophobic surface: 286.598	Hydrophilic surface: 126.992

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00020200
ALFAAESAR-ZINC00156584