MMsINC Database Search


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MMsINC code: MMs00004722

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

O(C(=O)c1ccccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4419 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -2.24053	SlogP: 1.78162	Reactive groups: 0

Topological Properties
Globularity: 0.0263411	Sterimol/B1: 2.08399	Sterimol/B2: 2.34851	Sterimol/B3: 2.50752
Sterimol/B4: 6.64808	Sterimol/L: 11.1106

Surface and Volume Properties
Accessible surface: 345.684	Positive charged surface: 233.206	Negative charged surface: 112.478	Volume: 154.125
Hydrophobic surface: 317.307	Hydrophilic surface: 28.377

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.