MMsINC Database Search


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MMsINC code: MMs00044608

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

Oc1cc(ccc1C(=O)C)C

InChI:

InChI=1/C9H10O2/c1-6-3-4-8(7(2)10)9(11)5-6/h3-5,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1937 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.80912	SlogP: 1.90322	Reactive groups: 0

Topological Properties
Globularity: 0.0288834	Sterimol/B1: 2.36095	Sterimol/B2: 2.50448	Sterimol/B3: 3.33523
Sterimol/B4: 4.78454	Sterimol/L: 10.721

Surface and Volume Properties
Accessible surface: 344.801	Positive charged surface: 203.281	Negative charged surface: 141.52	Volume: 152.625
Hydrophobic surface: 266.252	Hydrophilic surface: 78.549

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.