MMsINC Database Search


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MMsINC code: MMs00005571

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

O(Cc1ccccc1)C(=O)C

InChI:

InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1088 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.77397	SlogP: 2.0161	Reactive groups: 0

Topological Properties
Globularity: 0.0980643	Sterimol/B1: 2.10544	Sterimol/B2: 3.61619	Sterimol/B3: 3.62145
Sterimol/B4: 3.9958	Sterimol/L: 12.2453

Surface and Volume Properties
Accessible surface: 359.652	Positive charged surface: 209.72	Negative charged surface: 149.932	Volume: 155.75
Hydrophobic surface: 308.39	Hydrophilic surface: 51.262

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.