MMsINC Database Search


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MMsINC code: MMs03923306

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

Oc1cc(O)c(cc1C(C)c1ccc(cc1)C)C

InChI:

InChI=1/C16H18O2/c1-10-4-6-13(7-5-10)12(3)14-8-11(2)15(17)9-16(14)18/h4-9,12,17-18H,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2783 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.61352	SlogP: 3.86644	Reactive groups: 0

Topological Properties
Globularity: 0.202266	Sterimol/B1: 2.78623	Sterimol/B2: 3.30108	Sterimol/B3: 5.02383
Sterimol/B4: 6.10392	Sterimol/L: 13.3544

Surface and Volume Properties
Accessible surface: 482.791	Positive charged surface: 307.423	Negative charged surface: 175.367	Volume: 251.125
Hydrophobic surface: 380.351	Hydrophilic surface: 102.44

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.