MMsINC Database Search


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MMsINC code: MMs02546396

Type: Neutral
Formula: C₈H₈O₂

SMILES:

Oc1cc(ccc1C=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.733 kcal/mol

Physical Properties
Molecular Weight: 136.15 g/mol	logS: -1.50296	SlogP: 1.51312	Reactive groups: 1

Topological Properties
Globularity: 0.0247575	Sterimol/B1: 2.14816	Sterimol/B2: 2.5048	Sterimol/B3: 3.76918
Sterimol/B4: 3.99437	Sterimol/L: 9.94736

Surface and Volume Properties
Accessible surface: 319.146	Positive charged surface: 192.456	Negative charged surface: 126.69	Volume: 135.25
Hydrophobic surface: 213.051	Hydrophilic surface: 106.095

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.