MMsINC Database Search


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MMsINC code: MMs00297146

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O1C(C(C)C(OC1C)C)c1ccccc1O

InChI:

InChI=1/C13H18O3/c1-8-9(2)15-10(3)16-13(8)11-6-4-5-7-12(11)14/h4-10,13-14H,1-3H3/t8-,9-,10+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3783 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.3693	SlogP: 2.9462	Reactive groups: 0

Topological Properties
Globularity: 0.194221	Sterimol/B1: 2.38466	Sterimol/B2: 4.33119	Sterimol/B3: 4.4641
Sterimol/B4: 5.11016	Sterimol/L: 12.106

Surface and Volume Properties
Accessible surface: 433.769	Positive charged surface: 281.58	Negative charged surface: 152.188	Volume: 225.75
Hydrophobic surface: 320.323	Hydrophilic surface: 113.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.