MMsINC Database Search


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MMsINC code: MMs03014975

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1909 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.7077	SlogP: 2.01764	Reactive groups: 0

Topological Properties
Globularity: 0.0392521	Sterimol/B1: 2.27577	Sterimol/B2: 2.38986	Sterimol/B3: 2.66365
Sterimol/B4: 6.19245	Sterimol/L: 10.8472

Surface and Volume Properties
Accessible surface: 354.862	Positive charged surface: 247.953	Negative charged surface: 106.909	Volume: 157.75
Hydrophobic surface: 300.582	Hydrophilic surface: 54.28

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.