MMsINC Database Search


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MMsINC code: MMs02426308

Type: Neutral
Formula: C₉H₈O₂

SMILES:

Oc1ccccc1\C=C/C=O

InChI:

InChI=1/C9H8O2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-7,11H/b5-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0078 kcal/mol

Physical Properties
Molecular Weight: 148.161 g/mol	logS: -1.53486	SlogP: 1.6043	Reactive groups: 1

Topological Properties
Globularity: 0.0845931	Sterimol/B1: 2.40072	Sterimol/B2: 2.55394	Sterimol/B3: 3.08728
Sterimol/B4: 5.87135	Sterimol/L: 10.0024

Surface and Volume Properties
Accessible surface: 330.07	Positive charged surface: 181.138	Negative charged surface: 148.933	Volume: 145.25
Hydrophobic surface: 224.548	Hydrophilic surface: 105.522

Pharmacophoric Properties
Hydrogen bond donors: 1	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.