MMsINC Database Search


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MMsINC code: MMs00014081

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

O1C(C1CO)c1ccccc1

InChI:

InChI=1/C9H10O2/c10-6-8-9(11-8)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3366 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.44738	SlogP: 1.2143	Reactive groups: 1

Topological Properties
Globularity: 0.0704177	Sterimol/B1: 2.58048	Sterimol/B2: 3.54336	Sterimol/B3: 3.60449
Sterimol/B4: 3.76802	Sterimol/L: 12.0286

Surface and Volume Properties
Accessible surface: 355.163	Positive charged surface: 214.828	Negative charged surface: 140.335	Volume: 154.75
Hydrophobic surface: 271.125	Hydrophilic surface: 84.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.