MMsINC Database Search


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MMsINC code: MMs01595151

Type: Neutral
Formula: C₉H₁₀O₂

SMILES:

O1CCCOc2c1cccc2

InChI:

InChI=1/C9H10O2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-5H,3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.958 kcal/mol

Physical Properties
Molecular Weight: 150.177 g/mol	logS: -1.83625	SlogP: 1.8479	Reactive groups: 0

Topological Properties
Globularity: 0.0638525	Sterimol/B1: 2.53506	Sterimol/B2: 2.705	Sterimol/B3: 3.26084
Sterimol/B4: 4.64369	Sterimol/L: 10.062

Surface and Volume Properties
Accessible surface: 332.238	Positive charged surface: 229.911	Negative charged surface: 102.327	Volume: 150.625
Hydrophobic surface: 310.735	Hydrophilic surface: 21.503

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.