MMsINC Database Search


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MMsINC code: MMs02674419

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

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

InChI:

InChI=1/C18H20O2/c1-13(14-4-8-16(19)9-5-14)12-18(2,3)15-6-10-17(20)11-7-15/h4-11,19-20H,1,12H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1401 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.13589	SlogP: 4.4789	Reactive groups: 0

Topological Properties
Globularity: 0.162553	Sterimol/B1: 2.44626	Sterimol/B2: 3.74728	Sterimol/B3: 4.49419
Sterimol/B4: 5.0119	Sterimol/L: 15.5086

Surface and Volume Properties
Accessible surface: 506.942	Positive charged surface: 306.005	Negative charged surface: 200.937	Volume: 280.625
Hydrophobic surface: 351.248	Hydrophilic surface: 155.694

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.