MMsINC Database Search


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MMsINC code: MMs00009809

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

O(C)c1ccccc1C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4035 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.74753	SlogP: 1.8978	Reactive groups: 0

Topological Properties
Globularity: 0.029921	Sterimol/B1: 2.37252	Sterimol/B2: 2.51301	Sterimol/B3: 3.042
Sterimol/B4: 5.85893	Sterimol/L: 9.67742

Surface and Volume Properties
Accessible surface: 344.589	Positive charged surface: 227.85	Negative charged surface: 116.739	Volume: 154.5
Hydrophobic surface: 304.751	Hydrophilic surface: 39.838

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.