MMsINC Database Search


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MMsINC code: MMs00836759

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

Oc1c(cc(cc1CO)C(C)(C)C)CO

InChI:

InChI=1/C12H18O3/c1-12(2,3)10-4-8(6-13)11(15)9(5-10)7-14/h4-5,13-15H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7871 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -2.58455	SlogP: 2.2071	Reactive groups: 0

Topological Properties
Globularity: 0.128893	Sterimol/B1: 2.38263	Sterimol/B2: 4.86562	Sterimol/B3: 5.05126
Sterimol/B4: 6.49398	Sterimol/L: 10.521

Surface and Volume Properties
Accessible surface: 434.384	Positive charged surface: 313.212	Negative charged surface: 121.172	Volume: 214.75
Hydrophobic surface: 233.992	Hydrophilic surface: 200.392

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.