MMsINC Database Search


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MMsINC code: MMs00007749

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

O(CC(=O)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4771 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.83243	SlogP: 1.5157	Reactive groups: 0

Topological Properties
Globularity: 0.0184161	Sterimol/B1: 2.37446	Sterimol/B2: 2.37616	Sterimol/B3: 3.89248
Sterimol/B4: 3.97557	Sterimol/L: 12.3965

Surface and Volume Properties
Accessible surface: 355.041	Positive charged surface: 232.116	Negative charged surface: 122.925	Volume: 156.875
Hydrophobic surface: 308.018	Hydrophilic surface: 47.023

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.