MMsINC Database Search


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MMsINC code: MMs00011133

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

O(C)c1cc(ccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.802 kcal/mol

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

Topological Properties
Globularity: 0.0202735	Sterimol/B1: 2.37515	Sterimol/B2: 2.37557	Sterimol/B3: 3.79086
Sterimol/B4: 4.38367	Sterimol/L: 12.0186

Surface and Volume Properties
Accessible surface: 342.331	Positive charged surface: 218.135	Negative charged surface: 124.196	Volume: 153.875
Hydrophobic surface: 291.513	Hydrophilic surface: 50.818

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.