MMsINC Database Search


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MMsINC code: MMs00007238

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

O(C(OC)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0911 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.52445	SlogP: 2.0735	Reactive groups: 0

Topological Properties
Globularity: 0.053575	Sterimol/B1: 2.53217	Sterimol/B2: 2.54339	Sterimol/B3: 2.89511
Sterimol/B4: 5.29562	Sterimol/L: 10.8561

Surface and Volume Properties
Accessible surface: 357.272	Positive charged surface: 255.257	Negative charged surface: 102.015	Volume: 161.25
Hydrophobic surface: 344.965	Hydrophilic surface: 12.307

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.