MMsINC Database Search


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MMsINC code: MMs01870458

Type: Neutral
Formula: C₁₇H₂₀O₂

SMILES:

O(CC=C)c1ccc(cc1OC)C(C#CC=C)(C)C

InChI:

InChI=1/C17H20O2/c1-6-8-11-17(3,4)14-9-10-15(19-12-7-2)16(13-14)18-5/h6-7,9-10,13H,1-2,12H2,3-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8818 kcal/mol

Physical Properties
Molecular Weight: 256.345 g/mol	logS: -5.41216	SlogP: 3.72701	Reactive groups: 0

Topological Properties
Globularity: 0.149355	Sterimol/B1: 2.08503	Sterimol/B2: 4.03634	Sterimol/B3: 4.30168
Sterimol/B4: 8.31803	Sterimol/L: 15.4955

Surface and Volume Properties
Accessible surface: 549.143	Positive charged surface: 341.844	Negative charged surface: 207.299	Volume: 281.625
Hydrophobic surface: 400.731	Hydrophilic surface: 148.412

Pharmacophoric Properties
Hydrogen bond donors: 0	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.