MMsINC Database Search


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MMsINC code: MMs00021482

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

O(CCO)c1cc(ccc1)C

InChI:

InChI=1/C9H12O2/c1-8-3-2-4-9(7-8)11-6-5-10/h2-4,7,10H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2493 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.70664	SlogP: 1.36612	Reactive groups: 0

Topological Properties
Globularity: 0.0339772	Sterimol/B1: 2.37297	Sterimol/B2: 2.5893	Sterimol/B3: 2.7237
Sterimol/B4: 5.68939	Sterimol/L: 11.8733

Surface and Volume Properties
Accessible surface: 370.993	Positive charged surface: 251.325	Negative charged surface: 119.668	Volume: 160.25
Hydrophobic surface: 313.52	Hydrophilic surface: 57.473

Pharmacophoric Properties
Hydrogen bond donors: 1	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.