MMsINC Database Search


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MMsINC code: MMs02215440

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

OC(C(CO)(C)C)c1ccccc1

InChI:

InChI=1/C11H16O2/c1-11(2,8-12)10(13)9-6-4-3-5-7-9/h3-7,10,12-13H,8H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6161 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -1.55867	SlogP: 1.834	Reactive groups: 0

Topological Properties
Globularity: 0.163107	Sterimol/B1: 2.3342	Sterimol/B2: 2.49968	Sterimol/B3: 4.44082
Sterimol/B4: 4.97437	Sterimol/L: 12.0729

Surface and Volume Properties
Accessible surface: 380.927	Positive charged surface: 246.057	Negative charged surface: 134.87	Volume: 190.625
Hydrophobic surface: 273.61	Hydrophilic surface: 107.317

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.