MMsINC Database Search


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MMsINC code: MMs00013636

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

O(C(C)C)c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6008 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.72773	SlogP: 2.1794	Reactive groups: 0

Topological Properties
Globularity: 0.0934125	Sterimol/B1: 2.3271	Sterimol/B2: 3.59549	Sterimol/B3: 3.92078
Sterimol/B4: 4.78313	Sterimol/L: 10.9078

Surface and Volume Properties
Accessible surface: 361.153	Positive charged surface: 232.7	Negative charged surface: 128.453	Volume: 158.875
Hydrophobic surface: 267.062	Hydrophilic surface: 94.091

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.