MMsINC Database Search


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MMsINC code: MMs02323418

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

Oc1cc(ccc1O)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1134 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -2.16534	SlogP: 2.2212	Reactive groups: 0

Topological Properties
Globularity: 0.153654	Sterimol/B1: 2.31605	Sterimol/B2: 3.62448	Sterimol/B3: 4.08944
Sterimol/B4: 4.91646	Sterimol/L: 10.5165

Surface and Volume Properties
Accessible surface: 355.688	Positive charged surface: 232.675	Negative charged surface: 123.013	Volume: 157.75
Hydrophobic surface: 218.708	Hydrophilic surface: 136.98

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.