MMsINC Database Search


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MMsINC code: MMs02342534

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O(c1c(C)c(C)c(O)c(C)c1C)c1ccccc1

InChI:

InChI=1/C16H18O2/c1-10-12(3)16(13(4)11(2)15(10)17)18-14-8-6-5-7-9-14/h5-9,17H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1399 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.44752	SlogP: 4.41818	Reactive groups: 0

Topological Properties
Globularity: 0.151089	Sterimol/B1: 2.2441	Sterimol/B2: 3.92356	Sterimol/B3: 3.92473
Sterimol/B4: 7.25871	Sterimol/L: 12.9712

Surface and Volume Properties
Accessible surface: 466.176	Positive charged surface: 290.093	Negative charged surface: 176.083	Volume: 253.5
Hydrophobic surface: 430.123	Hydrophilic surface: 36.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.