MMsINC Database Search


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MMsINC code: MMs00016245

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

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

InChI:

InChI=1/C9H10O2/c1-7-4-3-5-8(6-7)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)=34.1412 kcal/mol

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

Topological Properties
Globularity: 0.0195184	Sterimol/B1: 2.37608	Sterimol/B2: 2.41117	Sterimol/B3: 2.51228
Sterimol/B4: 5.70441	Sterimol/L: 11.8826

Surface and Volume Properties
Accessible surface: 356.164	Positive charged surface: 233.326	Negative charged surface: 122.838	Volume: 154.625
Hydrophobic surface: 316.587	Hydrophilic surface: 39.577

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.