MMsINC Database Search


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MMsINC code: MMs00007827

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

O(CC)c1ccc(cc1)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1307 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.53349	SlogP: 1.844	Reactive groups: 0

Topological Properties
Globularity: 0.0331405	Sterimol/B1: 2.48017	Sterimol/B2: 2.76309	Sterimol/B3: 3.58911
Sterimol/B4: 4.00912	Sterimol/L: 12.7835

Surface and Volume Properties
Accessible surface: 368.064	Positive charged surface: 250.395	Negative charged surface: 117.67	Volume: 159.25
Hydrophobic surface: 274.361	Hydrophilic surface: 93.703

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.