MMsINC Database Search


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MMsINC code: MMs02381789

Type: Neutral
Formula: C₁₆H₂₆O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)COC)C(C)(C)C

InChI:

InChI=1/C16H26O2/c1-15(2,3)12-8-11(10-18-7)9-13(14(12)17)16(4,5)6/h8-9,17H,10H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1623 kcal/mol

Physical Properties
Molecular Weight: 250.382 g/mol	logS: -4.55139	SlogP: 4.4	Reactive groups: 0

Topological Properties
Globularity: 0.16969	Sterimol/B1: 2.43003	Sterimol/B2: 3.40409	Sterimol/B3: 3.79311
Sterimol/B4: 9.7659	Sterimol/L: 11.6023

Surface and Volume Properties
Accessible surface: 513.341	Positive charged surface: 378.976	Negative charged surface: 134.365	Volume: 278.125
Hydrophobic surface: 384.279	Hydrophilic surface: 129.062

Pharmacophoric Properties
Hydrogen bond donors: 1	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.