MMsINC Database Search


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MMsINC code: MMs03459691

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

Oc1c2c(CCCC2)c(O)c2c1cc(cc2)CC

InChI:

InChI=1/C16H18O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h7-9,17-18H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0021 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -4.77734	SlogP: 3.69211	Reactive groups: 0

Topological Properties
Globularity: 0.0420208	Sterimol/B1: 2.18528	Sterimol/B2: 3.59007	Sterimol/B3: 3.59731
Sterimol/B4: 5.38341	Sterimol/L: 14.3783

Surface and Volume Properties
Accessible surface: 463.475	Positive charged surface: 317.22	Negative charged surface: 135.898	Volume: 246.625
Hydrophobic surface: 365.374	Hydrophilic surface: 98.101

Pharmacophoric Properties
Hydrogen bond donors: 2	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.