MMsINC Database Search


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MMsINC code: MMs00007725

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

O(C(=O)c1ccccc1)CC

InChI:

InChI=1/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3774 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -2.09382	SlogP: 1.8633	Reactive groups: 0

Topological Properties
Globularity: 0.0177291	Sterimol/B1: 2.37526	Sterimol/B2: 2.37619	Sterimol/B3: 3.38624
Sterimol/B4: 4.43451	Sterimol/L: 12.3894

Surface and Volume Properties
Accessible surface: 357.91	Positive charged surface: 220.961	Negative charged surface: 136.949	Volume: 154.75
Hydrophobic surface: 296.956	Hydrophilic surface: 60.954

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.