MMsINC Database Search


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MMsINC code: MMs02405684

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

O(C)c1ccc(cc1)COC

InChI:

InChI=1/C9H12O2/c1-10-7-8-3-5-9(11-2)6-4-8/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.795 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.55146	SlogP: 2.108	Reactive groups: 0

Topological Properties
Globularity: 0.041949	Sterimol/B1: 2.48222	Sterimol/B2: 2.98846	Sterimol/B3: 3.27555
Sterimol/B4: 4.51436	Sterimol/L: 12.8948

Surface and Volume Properties
Accessible surface: 369.336	Positive charged surface: 283.72	Negative charged surface: 85.6158	Volume: 161
Hydrophobic surface: 343.98	Hydrophilic surface: 25.356

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.