MMsINC Database Search


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MMsINC code: MMs03876716

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

Oc1ccc(cc1)C(C=C(C)C)(C)c1ccc(O)cc1

InChI:

InChI=1/C18H20O2/c1-13(2)12-18(3,14-4-8-16(19)9-5-14)15-6-10-17(20)11-7-15/h4-12,19-20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.474 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -4.95107	SlogP: 4.37	Reactive groups: 0

Topological Properties
Globularity: 0.320685	Sterimol/B1: 2.4216	Sterimol/B2: 4.48873	Sterimol/B3: 5.85755
Sterimol/B4: 6.14733	Sterimol/L: 13.007

Surface and Volume Properties
Accessible surface: 490.836	Positive charged surface: 315.881	Negative charged surface: 174.956	Volume: 275.375
Hydrophobic surface: 367.728	Hydrophilic surface: 123.108

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.