MMsINC Database Search


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MMsINC code: MMs02249275

Type: Neutral
Formula: C₁₇H₂₆O₂

SMILES:

O=C1C(=CC(C=C1C(C)(C)C)=C(OC)C)C(C)(C)C

InChI:

InChI=1/C17H26O2/c1-11(19-8)12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7/h9-10H,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7722 kcal/mol

Physical Properties
Molecular Weight: 262.393 g/mol	logS: -4.81677	SlogP: 4.4345	Reactive groups: 1

Topological Properties
Globularity: 0.164935	Sterimol/B1: 2.18403	Sterimol/B2: 3.04292	Sterimol/B3: 4.35662
Sterimol/B4: 9.4979	Sterimol/L: 11.9563

Surface and Volume Properties
Accessible surface: 515.713	Positive charged surface: 361.6	Negative charged surface: 150.383	Volume: 290.875
Hydrophobic surface: 402.644	Hydrophilic surface: 113.069

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.