MMsINC Database Search


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MMsINC code: MMs00008769

Type: Neutral
Formula: C₉H₁₂O

SMILES:

OC(CC)c1ccccc1

InChI:

InChI=1/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6045 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -1.68488	SlogP: 2.2255	Reactive groups: 0

Topological Properties
Globularity: 0.090347	Sterimol/B1: 2.47422	Sterimol/B2: 3.44591	Sterimol/B3: 3.59256
Sterimol/B4: 3.83657	Sterimol/L: 11.0677

Surface and Volume Properties
Accessible surface: 337.79	Positive charged surface: 208.723	Negative charged surface: 129.067	Volume: 153.25
Hydrophobic surface: 278.522	Hydrophilic surface: 59.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.