MMsINC Database Search


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MMsINC code: MMs02742317

Type: Neutral
Formula: C₈H₈O₃

SMILES:

Oc1cc(ccc1O)CC=O

InChI:

InChI=1/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9414 kcal/mol

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -0.72856	SlogP: 0.83917	Reactive groups: 1

Topological Properties
Globularity: 0.07827	Sterimol/B1: 2.49029	Sterimol/B2: 2.63084	Sterimol/B3: 3.08777
Sterimol/B4: 5.10513	Sterimol/L: 10.6278

Surface and Volume Properties
Accessible surface: 331.54	Positive charged surface: 209.293	Negative charged surface: 122.247	Volume: 140.375
Hydrophobic surface: 173.959	Hydrophilic surface: 157.581

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: no related molecules available.