MMsINC Database Search


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MMsINC code: MMs02342541

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

O(C)c1cc(C)c(O)c(c1)C

InChI:

InChI=1/C9H12O2/c1-6-4-8(11-3)5-7(2)9(6)10/h4-5,10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.689 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.39425	SlogP: 2.01764	Reactive groups: 0

Topological Properties
Globularity: 0.0454528	Sterimol/B1: 2.50794	Sterimol/B2: 2.52031	Sterimol/B3: 2.54117
Sterimol/B4: 6.29135	Sterimol/L: 10.6564

Surface and Volume Properties
Accessible surface: 357.399	Positive charged surface: 255.348	Negative charged surface: 102.051	Volume: 158.875
Hydrophobic surface: 311.244	Hydrophilic surface: 46.155

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.