MMsINC Database Search


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MMsINC code: MMs00005575

Type: Neutral
Formula: C₈H₈O₂

SMILES:

O(C)c1ccc(cc1)C=O

InChI:

InChI=1/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2547 kcal/mol

Physical Properties
Molecular Weight: 136.15 g/mol	logS: -1.44137	SlogP: 1.5077	Reactive groups: 1

Topological Properties
Globularity: 0.0153578	Sterimol/B1: 2.37471	Sterimol/B2: 2.37539	Sterimol/B3: 3.47546
Sterimol/B4: 4.25634	Sterimol/L: 11.098

Surface and Volume Properties
Accessible surface: 321.133	Positive charged surface: 211.28	Negative charged surface: 109.853	Volume: 137
Hydrophobic surface: 248.489	Hydrophilic surface: 72.644

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.