MMsINC Database Search


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MMsINC code: MMs03374943

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

Oc1cc(O)ccc1C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6767 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.85189	SlogP: 2.2212	Reactive groups: 0

Topological Properties
Globularity: 0.170297	Sterimol/B1: 2.41268	Sterimol/B2: 3.36561	Sterimol/B3: 4.71699
Sterimol/B4: 4.78865	Sterimol/L: 10.5683

Surface and Volume Properties
Accessible surface: 350.391	Positive charged surface: 227.445	Negative charged surface: 122.947	Volume: 158.125
Hydrophobic surface: 216.47	Hydrophilic surface: 133.921

Pharmacophoric Properties
Hydrogen bond donors: 2	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.