MMsINC Database Search


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MMsINC code: MMs02213308

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

Oc1c(cc(cc1C)-c1cc(C)c(O)c(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3683 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.72924	SlogP: 3.99848	Reactive groups: 0

Topological Properties
Globularity: 0.0196082	Sterimol/B1: 2.24591	Sterimol/B2: 2.51157	Sterimol/B3: 2.51199
Sterimol/B4: 7.25974	Sterimol/L: 13.2996

Surface and Volume Properties
Accessible surface: 488.776	Positive charged surface: 298.438	Negative charged surface: 179.153	Volume: 256.25
Hydrophobic surface: 416.67	Hydrophilic surface: 72.106

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.